3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one

C19H21ClN2O3 — CID 75404382

IUPAC3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
SMILESCOc1ccc(C2CCCCCN2C(=O)c2c[nH]c(=O)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-25-15-8-6-13(7-9-15)17-5-3-2-4-10-22(17)19(24)14-11-16(20)18(23)21-12-14/h6-9,11-12,17H,2-5,10H2,1H3,(H,21,23)
InChIKeyQODZULAUNIQCEF-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.79
Rot. Bonds3

About 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one

3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 75404382) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID75404382
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
SMILESCOc1ccc(C2CCCCCN2C(=O)c2c[nH]c(=O)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-25-15-8-6-13(7-9-15)17-5-3-2-4-10-22(17)19(24)14-11-16(20)18(23)21-12-14/h6-9,11-12,17H,2-5,10H2,1H3,(H,21,23)
InChIKeyQODZULAUNIQCEF-UHFFFAOYSA-N
XLogP3.79
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 32985933
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796701
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 31797291
N-[4-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31797117
5-[(2S)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-2-yl]-1H-pyrazole-3-carboxamide
CID 100677443

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one (CID 75404382) is 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one is COc1ccc(C2CCCCCN2C(=O)c2c[nH]c(=O)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is QODZULAUNIQCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-25-15-8-6-13(7-9-15)17-5-3-2-4-10-22(17)19(24)14-11-16(20)18(23)21-12-14/h6-9,11-12,17H,2-5,10H2,1H3,(H,21,23).
What are the key properties of 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one?
3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 360.84 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 75404382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).