6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide

C18H21N3O3 — CID 72918711

IUPAC6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1cccc(-c2cccnc2)c1)N1CCOCC(CO)C1
InChIInChI=1S/C18H21N3O3/c22-12-14-11-21(7-8-24-13-14)18(23)20-17-5-1-3-15(9-17)16-4-2-6-19-10-16/h1-6,9-10,14,22H,7-8,11-13H2,(H,20,23)
InChIKeyUWKKQTQKGSKDQV-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.22
Rot. Bonds3

About 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide

6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide (PubChem CID 72918711) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
PubChem CID72918711
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1cccc(-c2cccnc2)c1)N1CCOCC(CO)C1
InChIInChI=1S/C18H21N3O3/c22-12-14-11-21(7-8-24-13-14)18(23)20-17-5-1-3-15(9-17)16-4-2-6-19-10-16/h1-6,9-10,14,22H,7-8,11-13H2,(H,20,23)
InChIKeyUWKKQTQKGSKDQV-UHFFFAOYSA-N
XLogP2.22
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.22
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
(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
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
CID 97280869
(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
CID 97279682
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
(6R)-6-methoxy-N-(3-methoxyphenyl)-1,4-oxazepane-4-carboxamide
CID 75536887
(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 166790324
(6S)-6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
CID 97446127
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid
CID 81204204
(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
CID 97285821

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide (CID 72918711) is 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide is O=C(Nc1cccc(-c2cccnc2)c1)N1CCOCC(CO)C1.
What is the InChIKey of 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is UWKKQTQKGSKDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-12-14-11-21(7-8-24-13-14)18(23)20-17-5-1-3-15(9-17)16-4-2-6-19-10-16/h1-6,9-10,14,22H,7-8,11-13H2,(H,20,23).
What are the key properties of 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide?
6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 72918711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).