(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C27H25N3O — CID 92747835

IUPAC(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NCCc1ccccc1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C27H25N3O/c31-27(28-18-17-21-10-3-1-4-11-21)30-20-23-14-7-8-15-24(23)29-19-9-16-25(29)26(30)22-12-5-2-6-13-22/h1-16,19,26H,17-18,20H2,(H,28,31)/t26-/m1/s1
InChIKeyJQLUGBQHNXMNLQ-AREMUKBSSA-N
MW407.52 g/mol
LogP5.33
Rot. Bonds4

About (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747835) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747835
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NCCc1ccccc1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C27H25N3O/c31-27(28-18-17-21-10-3-1-4-11-21)30-20-23-14-7-8-15-24(23)29-19-9-16-25(29)26(30)22-12-5-2-6-13-22/h1-16,19,26H,17-18,20H2,(H,28,31)/t26-/m1/s1
InChIKeyJQLUGBQHNXMNLQ-AREMUKBSSA-N
XLogP5.33
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(4-ethylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724092
(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723900
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187
N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
(4R)-N-[(3-methoxyphenyl)methyl]-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747837
(4S)-N-[(3-methoxyphenyl)methyl]-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747836
(4R)-N-(furan-2-ylmethyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747843
(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748537
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708
(4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748440
(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748546
(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724678

Frequently Asked Questions

What is the IUPAC name of (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747835) is (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(NCCc1ccccc1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1.
What is the InChIKey of (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is JQLUGBQHNXMNLQ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25N3O/c31-27(28-18-17-21-10-3-1-4-11-21)30-20-23-14-7-8-15-24(23)29-19-9-16-25(29)26(30)22-12-5-2-6-13-22/h1-16,19,26H,17-18,20H2,(H,28,31)/t26-/m1/s1.
What are the key properties of (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).