3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C31H41ClN2O3S — CID 156740585

IUPAC3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCC[C@H](CCN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21)C(=O)/C=C/C[C@H](C)CS
InChIInChI=1S/C31H41ClN2O3S/c1-3-25(29(35)12-4-7-22(2)21-38)15-16-34-19-24(10-5-8-23-9-6-11-27(32)17-23)20-37-30-14-13-26(31(33)36)18-28(30)34/h4,6,9,11-14,17-18,22,24-25,38H,3,5,7-8,10,15-16,19-21H2,1-2H3,(H2,33,36)/b12-4+/t22-,24?,25+/m0/s1
InChIKeyNXUGJUQUEIEWFO-LZLKTBIRSA-N
MW557.20 g/mol
LogP6.77
Rot. Bonds14

About 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 156740585) has the molecular formula C31H41ClN2O3S and a molecular weight of 557.20 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
PubChem CID156740585
Molecular FormulaC31H41ClN2O3S
Molecular Weight557.20 g/mol
Exact Mass556.25
IUPAC Name3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCC[C@H](CCN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21)C(=O)/C=C/C[C@H](C)CS
InChIInChI=1S/C31H41ClN2O3S/c1-3-25(29(35)12-4-7-22(2)21-38)15-16-34-19-24(10-5-8-23-9-6-11-27(32)17-23)20-37-30-14-13-26(31(33)36)18-28(30)34/h4,6,9,11-14,17-18,22,24-25,38H,3,5,7-8,10,15-16,19-21H2,1-2H3,(H2,33,36)/b12-4+/t22-,24?,25+/m0/s1
InChIKeyNXUGJUQUEIEWFO-LZLKTBIRSA-N
XLogP6.77
TPSA72.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.20
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 156740576
CID 156740576
(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 166920320
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 153364309
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 156740719
3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
CID 163368915
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 153364088
3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
CID 130382537
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
2-amino-1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340219
2-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340460
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 156740585) is 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CC[C@H](CCN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21)C(=O)/C=C/C[C@H](C)CS.
What is the InChIKey of 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The InChIKey is NXUGJUQUEIEWFO-LZLKTBIRSA-N. The full InChI is InChI=1S/C31H41ClN2O3S/c1-3-25(29(35)12-4-7-22(2)21-38)15-16-34-19-24(10-5-8-23-9-6-11-27(32)17-23)20-37-30-14-13-26(31(33)36)18-28(30)34/h4,6,9,11-14,17-18,22,24-25,38H,3,5,7-8,10,15-16,19-21H2,1-2H3,(H2,33,36)/b12-4+/t22-,24?,25+/m0/s1.
What are the key properties of 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 557.20 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 156740585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).