1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one

C24H26N2O — CID 92880279

IUPAC1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H26N2O/c1-4-23(27)26-16-20-8-5-6-9-21(20)25-15-7-10-22(25)24(26)19-13-11-18(12-14-19)17(2)3/h5-15,17,24H,4,16H2,1-3H3/t24-/m0/s1
InChIKeyKSSHJNNTGLMRES-DEOSSOPVSA-N
MW358.49 g/mol
LogP5.44
Rot. Bonds3

About 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one

1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one (PubChem CID 92880279) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
PubChem CID92880279
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H26N2O/c1-4-23(27)26-16-20-8-5-6-9-21(20)25-15-7-10-22(25)24(26)19-13-11-18(12-14-19)17(2)3/h5-15,17,24H,4,16H2,1-3H3/t24-/m0/s1
InChIKeyKSSHJNNTGLMRES-DEOSSOPVSA-N
XLogP5.44
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 46378369
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723938
N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336869
N-(2,3-dimethylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939946
(4R)-N,4-bis(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724080
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287
ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 92747143
(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747343

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one?
The IUPAC name of 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one (CID 92880279) is 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one.
What is the SMILES notation for 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one?
The canonical SMILES for 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one is CCC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one?
The InChIKey is KSSHJNNTGLMRES-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N2O/c1-4-23(27)26-16-20-8-5-6-9-21(20)25-15-7-10-22(25)24(26)19-13-11-18(12-14-19)17(2)3/h5-15,17,24H,4,16H2,1-3H3/t24-/m0/s1.
What are the key properties of 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one?
1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one has a molecular weight of 358.49 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one is sourced from PubChem (CID 92880279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).