(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

C21H23NO3 — CID 132992446

IUPAC(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESCC(C)[C@H]1[C@H](C(=O)O)c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23NO3/c1-14(2)20-19(21(24)25)17-11-7-6-10-16(17)12-18(23)22(20)13-15-8-4-3-5-9-15/h3-11,14,19-20H,12-13H2,1-2H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyJPEUNCQAEPXCKK-UXHICEINSA-N
MW337.42 g/mol
LogP3.46
Rot. Bonds4

About (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (PubChem CID 132992446) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
PubChem CID132992446
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESCC(C)[C@H]1[C@H](C(=O)O)c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23NO3/c1-14(2)20-19(21(24)25)17-11-7-6-10-16(17)12-18(23)22(20)13-15-8-4-3-5-9-15/h3-11,14,19-20H,12-13H2,1-2H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyJPEUNCQAEPXCKK-UXHICEINSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid with MolForge

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Related Compounds

2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147686
4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 175653616
2-benzyl-N-(furan-2-ylmethyl)-N-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147717
2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one
CID 71660621
ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
CID 95096486
3-benzyl-2-oxo-5-propan-2-ylimidazolidine-4-carboxylic acid
CID 66523901
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579601
2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147532
(1-benzyl-5-hydroxy-2-propan-2-yl-2,3-dihydroindol-3-yl)-phenylmethanone
CID 70312387
2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 53147714
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The IUPAC name of (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (CID 132992446) is (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is CC(C)[C@H]1[C@H](C(=O)O)c2ccccc2CC(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The InChIKey is JPEUNCQAEPXCKK-UXHICEINSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(2)20-19(21(24)25)17-11-7-6-10-16(17)12-18(23)22(20)13-15-8-4-3-5-9-15/h3-11,14,19-20H,12-13H2,1-2H3,(H,24,25)/t19-,20+/m1/s1.
What are the key properties of (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is sourced from PubChem (CID 132992446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).