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

C29H29N3O2 — CID 92748409

IUPAC(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C29H29N3O2/c1-3-21-15-17-22(18-16-21)28-26-13-9-19-31(26)25-12-7-5-10-23(25)20-32(28)29(33)30-24-11-6-8-14-27(24)34-4-2/h5-19,28H,3-4,20H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyBWUBUKWRQRIUNS-MUUNZHRXSA-N
MW451.57 g/mol
LogP6.58
Rot. Bonds5

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

(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748409) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748409
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C29H29N3O2/c1-3-21-15-17-22(18-16-21)28-26-13-9-19-31(26)25-12-7-5-10-23(25)20-32(28)29(33)30-24-11-6-8-14-27(24)34-4-2/h5-19,28H,3-4,20H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyBWUBUKWRQRIUNS-MUUNZHRXSA-N
XLogP6.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724073
(4R)-N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747193
(4R)-N-(2-ethoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747377
(4S)-N-(2-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724085
(4R)-N,4-bis(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724080
N-(3-chloro-2-methylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939965
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336768
(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748425
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748071
(4R)-4-(4-ethylphenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748405
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748409) is (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCOc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(CC)cc1.
What is the InChIKey of (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is BWUBUKWRQRIUNS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-3-21-15-17-22(18-16-21)28-26-13-9-19-31(26)25-12-7-5-10-23(25)20-32(28)29(33)30-24-11-6-8-14-27(24)34-4-2/h5-19,28H,3-4,20H2,1-2H3,(H,30,33)/t28-/m1/s1.
What are the key properties of (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).