70698655
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2
9.7894
6.7894
8.7895
5.9234
7.6554
4.3936
5.9234
6.7894
6.7894
7.6554
4.9772
6.7734
7.6714
7.2895
4.9772
8.5735
8.5654
4.2329
6.7894
8.2894
7.6675
9.4414
8.7894
7.2895
4.4391
3.2823
8.2895
3.6948
2.538
2.7443
10.2894
7.2895
9.7894
6.2329
4.7846
9.0988
6.1694
8.5994
8.2875
7.6651
7.0475
9.7493
9.9795
9.1335
5.0284
3.1545
3.8226
1.9487
10.8263
10.5994
9.7525
6.7525
7.5995
7.8264
9.7894
10.4094
9.7894
-2.5957
-1.8516
-3.5837
-3.5836
1.3804
0.3804
0.8804
0.3804
1.8804
-0.1196
1.3804
0.0757
2.9219
3.4497
-0.9855
1.6852
2.9289
1.8873
-0.5922
-1.8516
-0.9856
4.4497
3.4255
-1.8516
-2.7176
-1.5707
-0.2815
-2.7176
-2.2385
-0.9493
-1.9279
-0.9856
-4.4497
-3.5837
3.2257
2.2745
1.5711
-1.8516
-0.4487
4.4521
5.0697
4.4473
2.8874
3.7335
3.9637
-1.7633
0.3252
-2.8452
-0.7567
-1.2956
-0.4487
-0.6756
-4.7597
-4.9866
-4.1397
-4.2037
-3.5837
-2.9637
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
664
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B30000010000000000000000000000001600000003C60C1000000000058B1F400001E0040000001AC0C819E0637D6B70C1C00A0032463640082882D3132A409D8203EFCB88D6FE2C4F9DB94342A6DC017CAEA37B0F0FF0EAA000148001040205400029000208040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H24BrN3O3/c1-15-10-20-21(11-16(15)2)31-14-29-24(17-6-8-19(28)9-7-17)26(31)25(30-20)18-12-22(32-3)27(34-5)23(13-18)33-4/h6-14H,1-5H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NLDKUALNSPNTMN-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
517.100104
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H24BrN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
518.40176
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)Br
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)Br
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
57.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
517.100104
34
0
0
0
0
0
0
0
1
1