N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide

C87H76ClFN8O7 — CID 161018897

IUPACN-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
SMILESCC1=NC2=C(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)C1.Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1.Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C33H27N3O2.C28H24FN3O2.C26H25ClN2O3/c1-22-21-25-19-20-36(30-14-8-7-13-29(30)31(25)34-22)33(38)24-15-17-26(18-16-24)35-32(37)28-12-6-5-11-27(28)23-9-3-2-4-10-23;1-18-9-10-21(29)15-25(18)27(33)30-22-11-12-24(19(2)14-22)28(34)32-17-23-7-5-13-31(23)16-20-6-3-4-8-26(20)32;1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h2-18H,19-21H2,1H3,(H,35,37);3-15H,16-17H2,1-2H3,(H,30,33);3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t;;24-/m..1/s1
InChIKeyTYCBRINALSTQAN-OQBRPVEMSA-N
MW1400.06 g/mol
LogP18.62
Rot. Bonds10

About N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide

N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 161018897) has the molecular formula C87H76ClFN8O7 and a molecular weight of 1400.06 g/mol. Its IUPAC name is N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID161018897
Molecular FormulaC87H76ClFN8O7
Molecular Weight1400.06 g/mol
Exact Mass1398.55
IUPAC NameN-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
SMILESCC1=NC2=C(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)C1.Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1.Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C33H27N3O2.C28H24FN3O2.C26H25ClN2O3/c1-22-21-25-19-20-36(30-14-8-7-13-29(30)31(25)34-22)33(38)24-15-17-26(18-16-24)35-32(37)28-12-6-5-11-27(28)23-9-3-2-4-10-23;1-18-9-10-21(29)15-25(18)27(33)30-22-11-12-24(19(2)14-22)28(34)32-17-23-7-5-13-31(23)16-20-6-3-4-8-26(20)32;1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h2-18H,19-21H2,1H3,(H,35,37);3-15H,16-17H2,1-2H3,(H,30,33);3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t;;24-/m..1/s1
InChIKeyTYCBRINALSTQAN-OQBRPVEMSA-N
XLogP18.62
TPSA185.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.06
LogP ≤ 518.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide (CID 161018897) is N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide is CC1=NC2=C(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)C1.Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1.Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1.
What is the InChIKey of N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is TYCBRINALSTQAN-OQBRPVEMSA-N. The full InChI is InChI=1S/C33H27N3O2.C28H24FN3O2.C26H25ClN2O3/c1-22-21-25-19-20-36(30-14-8-7-13-29(30)31(25)34-22)33(38)24-15-17-26(18-16-24)35-32(37)28-12-6-5-11-27(28)23-9-3-2-4-10-23;1-18-9-10-21(29)15-25(18)27(33)30-22-11-12-24(19(2)14-22)28(34)32-17-23-7-5-13-31(23)16-20-6-3-4-8-26(20)32;1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h2-18H,19-21H2,1H3,(H,35,37);3-15H,16-17H2,1-2H3,(H,30,33);3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t;;24-/m..1/s1.
What are the key properties of N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 1400.06 g/mol, XLogP of 18.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 161018897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).