N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide

C35H47N7O3 — CID 171462283

IUPACN-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCCNC2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC(C)(C)C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C35H47N7O3/c1-22-26-14-13-23-19-28(42(31(23)39-26)17-11-7-6-9-15-35(2,3)34(44)37-22)32-40-27-18-24(20-29(45-5)30(27)41(32)4)33(43)38-25-12-8-10-16-36-21-25/h13-14,18-20,22,25,36H,6-12,15-17,21H2,1-5H3,(H,37,44)(H,38,43)/t22-,25-/m1/s1
InChIKeyFNWVRDIVADGVAJ-RCZVLFRGSA-N
MW613.81 g/mol
LogP5.64
Rot. Bonds4

About N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide

N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide (PubChem CID 171462283) has the molecular formula C35H47N7O3 and a molecular weight of 613.81 g/mol. Its IUPAC name is N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
PubChem CID171462283
Molecular FormulaC35H47N7O3
Molecular Weight613.81 g/mol
Exact Mass613.37
IUPAC NameN-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCCNC2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC(C)(C)C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C35H47N7O3/c1-22-26-14-13-23-19-28(42(31(23)39-26)17-11-7-6-9-15-35(2,3)34(44)37-22)32-40-27-18-24(20-29(45-5)30(27)41(32)4)33(43)38-25-12-8-10-16-36-21-25/h13-14,18-20,22,25,36H,6-12,15-17,21H2,1-5H3,(H,37,44)(H,38,43)/t22-,25-/m1/s1
InChIKeyFNWVRDIVADGVAJ-RCZVLFRGSA-N
XLogP5.64
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

N-[(3S)-4,4-difluoropiperidin-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
CID 171462504
(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462819
(11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one
CID 171462372
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462746
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
CID 171462100
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
CID 171462437
propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166525136
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027
(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462502
(2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-8-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 166561060
(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462820
17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,16,22-triazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-4-one
CID 166625416

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide (CID 171462283) is N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide is COc1cc(C(=O)N[C@@H]2CCCCNC2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC(C)(C)C(=O)N[C@@H]5C)n(C)c12.
What is the InChIKey of N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?
The InChIKey is FNWVRDIVADGVAJ-RCZVLFRGSA-N. The full InChI is InChI=1S/C35H47N7O3/c1-22-26-14-13-23-19-28(42(31(23)39-26)17-11-7-6-9-15-35(2,3)34(44)37-22)32-40-27-18-24(20-29(45-5)30(27)41(32)4)33(43)38-25-12-8-10-16-36-21-25/h13-14,18-20,22,25,36H,6-12,15-17,21H2,1-5H3,(H,37,44)(H,38,43)/t22-,25-/m1/s1.
What are the key properties of N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?
N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide has a molecular weight of 613.81 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 171462283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).