8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one

C23H23NO3 — CID 18108125

IUPAC8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCCCCC3)cccc2c1=O
InChIInChI=1S/C23H23NO3/c1-16-20(25)18-12-9-13-19(23(26)24-14-7-2-3-8-15-24)22(18)27-21(16)17-10-5-4-6-11-17/h4-6,9-13H,2-3,7-8,14-15H2,1H3
InChIKeyWSNNUTMIYGZKHM-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.78
Rot. Bonds2

About 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one

8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one (PubChem CID 18108125) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
PubChem CID18108125
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCCCCC3)cccc2c1=O
InChIInChI=1S/C23H23NO3/c1-16-20(25)18-12-9-13-19(23(26)24-14-7-2-3-8-15-24)22(18)27-21(16)17-10-5-4-6-11-17/h4-6,9-13H,2-3,7-8,14-15H2,1H3
InChIKeyWSNNUTMIYGZKHM-UHFFFAOYSA-N
XLogP4.78
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylic acid
CID 119166358
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
8-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 36505981
8-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 32769378
8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 2406363
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 26696208
8-[3-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 119595081
3-methyl-8-[3-(methylamino)pyrrolidine-1-carbonyl]-2-phenylchromen-4-one
CID 75469313
3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride
CID 23615729
N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 29479515

Frequently Asked Questions

What is the IUPAC name of 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one (CID 18108125) is 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one is Cc1c(-c2ccccc2)oc2c(C(=O)N3CCCCCC3)cccc2c1=O.
What is the InChIKey of 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
The InChIKey is WSNNUTMIYGZKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-20(25)18-12-9-13-19(23(26)24-14-7-2-3-8-15-24)22(18)27-21(16)17-10-5-4-6-11-17/h4-6,9-13H,2-3,7-8,14-15H2,1H3.
What are the key properties of 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one has a molecular weight of 361.44 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 18108125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).