3-(azepan-1-ylmethyl)-6-chlorochromen-4-one

C16H18ClNO2 — CID 783077

IUPAC3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
SMILESO=c1c(CN2CCCCCC2)coc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO2/c17-13-5-6-15-14(9-13)16(19)12(11-20-15)10-18-7-3-1-2-4-8-18/h5-6,9,11H,1-4,7-8,10H2
InChIKeyBZWCQUZVQHKTNF-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.82
Rot. Bonds2

About 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one

3-(azepan-1-ylmethyl)-6-chlorochromen-4-one (PubChem CID 783077) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
PubChem CID783077
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
SMILESO=c1c(CN2CCCCCC2)coc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO2/c17-13-5-6-15-14(9-13)16(19)12(11-20-15)10-18-7-3-1-2-4-8-18/h5-6,9,11H,1-4,7-8,10H2
InChIKeyBZWCQUZVQHKTNF-UHFFFAOYSA-N
XLogP3.82
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-3-(piperidin-1-ylmethyl)chromen-4-one
CID 11978440
6-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]chromen-4-one
CID 30981055
6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one
CID 2845997
6-chloro-3-(piperidine-1-carbonyl)chromen-4-one
CID 42882768
6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one
CID 2846158
6-chloro-3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]chromen-4-one
CID 50962408
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
3-but-2-ynyl-6-chlorochromen-4-one
CID 10847215
3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride
CID 159764856
1-(1-benzofuran-3-ylmethyl)pyrrolidine
CID 67148297
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one
CID 11978332
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one?
The IUPAC name of 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one (CID 783077) is 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one?
The canonical SMILES for 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one is O=c1c(CN2CCCCCC2)coc2ccc(Cl)cc12.
What is the InChIKey of 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one?
The InChIKey is BZWCQUZVQHKTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-13-5-6-15-14(9-13)16(19)12(11-20-15)10-18-7-3-1-2-4-8-18/h5-6,9,11H,1-4,7-8,10H2.
What are the key properties of 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one?
3-(azepan-1-ylmethyl)-6-chlorochromen-4-one has a molecular weight of 291.78 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-6-chlorochromen-4-one is sourced from PubChem (CID 783077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).