25015677
  -OEChem-05112413362D

 74 78  0     1  0  0  0  0  0999 V2000
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    4.3098    0.4948    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
25015677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
868

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sYAAAAAAAAAAAAAAAAAAAYAAAAA8WIAABYAAAAABwAAAHwAQAAAADCzBmhY/9pfIFACoAjd3dACCiCk1MqAJ2KEvfNiObrrE/duVNShs1hPY6ae6yRCeCAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8<I>H</I>-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-<I>N</I>-(1-methylpiperidin-4-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[9-cyclopentyl-7,7-bis(fluoranyl)-5-methyl-6-oxidanylidene-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(9-cyclopentyl-7,7-difluoro-6-keto-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
DJNZZLZKAXGMMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
543.27694433

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35F2N7O3

> <PUBCHEM_MOLECULAR_WEIGHT>
543.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.27694433

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  28  8
11  30  8
19  24  8
24  28  8
33  35  8
33  36  8
34  37  8
34  38  8
35  37  8
36  38  8
9  19  8
9  30  8

$$$$