N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide

C34H34N4O2 — CID 20651266

IUPACN-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN(C)C1CC2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3N2C1
InChIInChI=1S/C34H34N4O2/c1-36(2)28-22-27-20-21-37(31-14-8-9-15-32(31)38(27)23-28)34(40)25-16-18-26(19-17-25)35-33(39)30-13-7-6-12-29(30)24-10-4-3-5-11-24/h3-19,27-28H,20-23H2,1-2H3,(H,35,39)
InChIKeyZGBSISDCCFEGHY-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.17
Rot. Bonds5

About N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 20651266) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID20651266
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC NameN-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN(C)C1CC2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3N2C1
InChIInChI=1S/C34H34N4O2/c1-36(2)28-22-27-20-21-37(31-14-8-9-15-32(31)38(27)23-28)34(40)25-16-18-26(19-17-25)35-33(39)30-13-7-6-12-29(30)24-10-4-3-5-11-24/h3-19,27-28H,20-23H2,1-2H3,(H,35,39)
InChIKeyZGBSISDCCFEGHY-UHFFFAOYSA-N
XLogP6.17
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70242260
N-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70290698
N-[4-[(3aS)-2-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70245535
N-[4-[(3aS)-2-oxo-1,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651247
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351
N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651228
N-[4-[1'-[2-(dimethylamino)acetyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 24964977
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
N-[4-[(5R)-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 51397025
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 10837161

Frequently Asked Questions

What is the IUPAC name of N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide (CID 20651266) is N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide is CN(C)C1CC2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3N2C1.
What is the InChIKey of N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is ZGBSISDCCFEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-36(2)28-22-27-20-21-37(31-14-8-9-15-32(31)38(27)23-28)34(40)25-16-18-26(19-17-25)35-33(39)30-13-7-6-12-29(30)24-10-4-3-5-11-24/h3-19,27-28H,20-23H2,1-2H3,(H,35,39).
What are the key properties of N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 530.67 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 20651266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).