(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide

C20H24N2O3 — CID 97453775

IUPAC(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
SMILESCc1ccc(-c2cccc(NC(=O)N3CCOC[C@H](CO)C3)c2)cc1
InChIInChI=1S/C20H24N2O3/c1-15-5-7-17(8-6-15)18-3-2-4-19(11-18)21-20(24)22-9-10-25-14-16(12-22)13-23/h2-8,11,16,23H,9-10,12-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyXXFATPKVYZDNAK-INIZCTEOSA-N
MW340.42 g/mol
LogP3.13
Rot. Bonds3

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

(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide (PubChem CID 97453775) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
PubChem CID97453775
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
SMILESCc1ccc(-c2cccc(NC(=O)N3CCOC[C@H](CO)C3)c2)cc1
InChIInChI=1S/C20H24N2O3/c1-15-5-7-17(8-6-15)18-3-2-4-19(11-18)21-20(24)22-9-10-25-14-16(12-22)13-23/h2-8,11,16,23H,9-10,12-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyXXFATPKVYZDNAK-INIZCTEOSA-N
XLogP3.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
CID 72918711
(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273126
(6R)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273127
(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
CID 97285821
(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
CID 97279682
(6S)-6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
CID 97446127
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
CID 97280869
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
(6R)-6-methoxy-N-(3-methoxyphenyl)-1,4-oxazepane-4-carboxamide
CID 75536887
(3S,4S)-3,4-dihydroxy-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
CID 118767375
N-(3-acetamidophenyl)morpholine-4-carboxamide
CID 3707113
(2S)-N-[3-(3-chlorophenyl)phenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 97437523

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide (CID 97453775) is (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide is Cc1ccc(-c2cccc(NC(=O)N3CCOC[C@H](CO)C3)c2)cc1.
What is the InChIKey of (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is XXFATPKVYZDNAK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-15-5-7-17(8-6-15)18-3-2-4-19(11-18)21-20(24)22-9-10-25-14-16(12-22)13-23/h2-8,11,16,23H,9-10,12-14H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide?
(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97453775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).