(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

C20H22N2O4 — CID 97285821

IUPAC(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
SMILESCC(=O)c1cccc(-c2ccc(NC(=O)N3CCOC[C@@H](O)C3)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-14(23)16-3-2-4-17(11-16)15-5-7-18(8-6-15)21-20(25)22-9-10-26-13-19(24)12-22/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,21,25)/t19-/m0/s1
InChIKeyMJBABIBMMCMRNO-IBGZPJMESA-N
MW354.41 g/mol
LogP2.78
Rot. Bonds3

About (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide (PubChem CID 97285821) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
PubChem CID97285821
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
SMILESCC(=O)c1cccc(-c2ccc(NC(=O)N3CCOC[C@@H](O)C3)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-14(23)16-3-2-4-17(11-16)15-5-7-18(8-6-15)21-20(25)22-9-10-26-13-19(24)12-22/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,21,25)/t19-/m0/s1
InChIKeyMJBABIBMMCMRNO-IBGZPJMESA-N
XLogP2.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97453775
N-(3-acetylphenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896288
(3R)-N-(3-acetylphenyl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 29022203
N-(3-acetamidophenyl)morpholine-4-carboxamide
CID 3707113
6-hydroxy-N-methyl-1,4-oxazepane-4-carboxamide
CID 131062493
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
CID 72863903
(2S,6S)-N-(3-acetylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 969916
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
N-(4-acetylphenyl)-3-methylpyrrolidine-1-carboxamide
CID 61347422
(6R)-6-hydroxy-N-[4-(2-pyridin-2-ylethylsulfanyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97279180
6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
CID 72918711

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide (CID 97285821) is (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide is CC(=O)c1cccc(-c2ccc(NC(=O)N3CCOC[C@@H](O)C3)cc2)c1.
What is the InChIKey of (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide?
The InChIKey is MJBABIBMMCMRNO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(23)16-3-2-4-17(11-16)15-5-7-18(8-6-15)21-20(25)22-9-10-26-13-19(24)12-22/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,21,25)/t19-/m0/s1.
What are the key properties of (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide?
(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97285821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).