3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one

C17H21ClN2O — CID 728884

IUPAC3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCCCC1
InChIInChI=1S/C17H21ClN2O/c1-12-14(11-20-9-4-2-3-5-10-20)17(21)13-7-6-8-15(18)16(13)19-12/h6-8H,2-5,9-11H2,1H3,(H,19,21)
InChIKeyBBTAQBRIONVENJ-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.87
Rot. Bonds2

About 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one

3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one (PubChem CID 728884) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one
PubChem CID728884
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCCCC1
InChIInChI=1S/C17H21ClN2O/c1-12-14(11-20-9-4-2-3-5-10-20)17(21)13-7-6-8-15(18)16(13)19-12/h6-8H,2-5,9-11H2,1H3,(H,19,21)
InChIKeyBBTAQBRIONVENJ-UHFFFAOYSA-N
XLogP3.87
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one (CID 728884) is 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one is Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one?
The InChIKey is BBTAQBRIONVENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12-14(11-20-9-4-2-3-5-10-20)17(21)13-7-6-8-15(18)16(13)19-12/h6-8H,2-5,9-11H2,1H3,(H,19,21).
What are the key properties of 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one?
3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one has a molecular weight of 304.82 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-8-chloro-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 728884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).