2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one

C19H21NO4 — CID 42226882

IUPAC2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
SMILESO=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCCCCC1
InChIInChI=1S/C19H21NO4/c21-16-12-17(19(22)20-10-6-1-2-7-11-20)24-14-18(16)23-13-15-8-4-3-5-9-15/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2
InChIKeyRJYPHAQHRDVYBW-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.23
Rot. Bonds4

About 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one

2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one (PubChem CID 42226882) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
PubChem CID42226882
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
SMILESO=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCCCCC1
InChIInChI=1S/C19H21NO4/c21-16-12-17(19(22)20-10-6-1-2-7-11-20)24-14-18(16)23-13-15-8-4-3-5-9-15/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2
InChIKeyRJYPHAQHRDVYBW-UHFFFAOYSA-N
XLogP3.23
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpiperazine-1-carbonyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 42227134
5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
CID 42227041
ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
CID 42227317
N-(1-benzylpiperidin-4-yl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42227002
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
N-(2-fluorophenyl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45494955
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
N-(2-carbamoylphenyl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42227017

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one (CID 42226882) is 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one is O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one?
The InChIKey is RJYPHAQHRDVYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c21-16-12-17(19(22)20-10-6-1-2-7-11-20)24-14-18(16)23-13-15-8-4-3-5-9-15/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2.
What are the key properties of 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one?
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one has a molecular weight of 327.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 42226882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).