(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C27H25N3OS — CID 92724198

IUPAC(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccccc2C)c1
InChIInChI=1S/C27H25N3OS/c1-19-9-3-5-13-23(19)26-25-15-8-16-29(25)24-14-6-4-10-20(24)18-30(26)27(31)28-21-11-7-12-22(17-21)32-2/h3-17,26H,18H2,1-2H3,(H,28,31)/t26-/m1/s1
InChIKeyRJLZRVDXSVPKEM-AREMUKBSSA-N
MW439.58 g/mol
LogP6.64
Rot. Bonds3

About (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92724198) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92724198
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccccc2C)c1
InChIInChI=1S/C27H25N3OS/c1-19-9-3-5-13-23(19)26-25-15-8-16-29(25)24-14-6-4-10-20(24)18-30(26)27(31)28-21-11-7-12-22(17-21)32-2/h3-17,26H,18H2,1-2H3,(H,28,31)/t26-/m1/s1
InChIKeyRJLZRVDXSVPKEM-AREMUKBSSA-N
XLogP6.64
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-methylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748688
(4R)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747417
(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747416
(4R)-4-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723828
(4S)-4-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748156
(4R)-4-(4-ethoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747339
(4S)-N-(2,4-dimethylphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748733
(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747349
ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92747375
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748747
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92724198) is (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CSc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccccc2C)c1.
What is the InChIKey of (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is RJLZRVDXSVPKEM-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25N3OS/c1-19-9-3-5-13-23(19)26-25-15-8-16-29(25)24-14-6-4-10-20(24)18-30(26)27(31)28-21-11-7-12-22(17-21)32-2/h3-17,26H,18H2,1-2H3,(H,28,31)/t26-/m1/s1.
What are the key properties of (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 439.58 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 (4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92724198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).