2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one

C23H23NO4 — CID 121147054

IUPAC2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one
SMILESCOc1ccc(C2CCCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)cc1
InChIInChI=1S/C23H23NO4/c1-27-18-11-9-16(10-12-18)17-6-4-5-13-24(15-17)23(26)22-14-20(25)19-7-2-3-8-21(19)28-22/h2-3,7-12,14,17H,4-6,13,15H2,1H3
InChIKeyQAQKJIGCUWGSDI-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.21
Rot. Bonds3

About 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one

2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one (PubChem CID 121147054) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one
PubChem CID121147054
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one
SMILESCOc1ccc(C2CCCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)cc1
InChIInChI=1S/C23H23NO4/c1-27-18-11-9-16(10-12-18)17-6-4-5-13-24(15-17)23(26)22-14-20(25)19-7-2-3-8-21(19)28-22/h2-3,7-12,14,17H,4-6,13,15H2,1H3
InChIKeyQAQKJIGCUWGSDI-UHFFFAOYSA-N
XLogP4.21
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 93480787
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
2-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]chromen-4-one
CID 124947056
2-[(3R)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582758
2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582759
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
2-(3-pyridin-4-yloxypiperidine-1-carbonyl)chromen-4-one
CID 122255813
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carbonyl]chromen-4-one
CID 90628576
2-[3-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]chromen-4-one
CID 110104889

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one (CID 121147054) is 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one is COc1ccc(C2CCCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one?
The InChIKey is QAQKJIGCUWGSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-27-18-11-9-16(10-12-18)17-6-4-5-13-24(15-17)23(26)22-14-20(25)19-7-2-3-8-21(19)28-22/h2-3,7-12,14,17H,4-6,13,15H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one?
2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one has a molecular weight of 377.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one is sourced from PubChem (CID 121147054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).