(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C28H27ClN4O — CID 92748010

IUPAC(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H27ClN4O/c1-19-10-13-22(29)17-24(19)30-28(34)33-18-21-7-4-5-8-25(21)32-16-6-9-26(32)27(33)20-11-14-23(15-12-20)31(2)3/h4-17,27H,18H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyIRSRKQSFHGRBEV-MHZLTWQESA-N
MW471.00 g/mol
LogP6.64
Rot. Bonds3

About (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748010) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748010
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC Name(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H27ClN4O/c1-19-10-13-22(29)17-24(19)30-28(34)33-18-21-7-4-5-8-25(21)32-16-6-9-26(32)27(33)20-11-14-23(15-12-20)31(2)3/h4-17,27H,18H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyIRSRKQSFHGRBEV-MHZLTWQESA-N
XLogP6.64
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-(5-chloro-2-methylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747370
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123
(4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748012
(4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748063
4-[4-(dimethylamino)phenyl]-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337030
(4R)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748561
(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748022
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121
(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873242
(4S)-N-(2,5-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748004
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747361

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748010) is (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is IRSRKQSFHGRBEV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27ClN4O/c1-19-10-13-22(29)17-24(19)30-28(34)33-18-21-7-4-5-8-25(21)32-16-6-9-26(32)27(33)20-11-14-23(15-12-20)31(2)3/h4-17,27H,18H2,1-3H3,(H,30,34)/t27-/m0/s1.
What are the key properties of (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).