7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile

C18H20FN3O — CID 97032687

IUPAC7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
SMILESCCn1cc(C#N)c(=O)c2cc(F)c(N3CCCCCC3)cc21
InChIInChI=1S/C18H20FN3O/c1-2-21-12-13(11-20)18(23)14-9-15(19)17(10-16(14)21)22-7-5-3-4-6-8-22/h9-10,12H,2-8H2,1H3
InChIKeyOETRYYGZSNDTGC-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.41
Rot. Bonds2

About 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile

7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile (PubChem CID 97032687) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
PubChem CID97032687
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
SMILESCCn1cc(C#N)c(=O)c2cc(F)c(N3CCCCCC3)cc21
InChIInChI=1S/C18H20FN3O/c1-2-21-12-13(11-20)18(23)14-9-15(19)17(10-16(14)21)22-7-5-3-4-6-8-22/h9-10,12H,2-8H2,1H3
InChIKeyOETRYYGZSNDTGC-UHFFFAOYSA-N
XLogP3.41
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
CID 97032665
7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 71157953
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905140
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
2,7-difluoro-10-methyl-3,6-di(piperidin-1-yl)acridin-9-one
CID 56956863
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
CID 127049481
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
6-fluoro-7-morpholin-4-yl-4-oxo-1-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]quinoline-3-carbonitrile
CID 59025632

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile (CID 97032687) is 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile is CCn1cc(C#N)c(=O)c2cc(F)c(N3CCCCCC3)cc21.
What is the InChIKey of 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile?
The InChIKey is OETRYYGZSNDTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-2-21-12-13(11-20)18(23)14-9-15(19)17(10-16(14)21)22-7-5-3-4-6-8-22/h9-10,12H,2-8H2,1H3.
What are the key properties of 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile?
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 97032687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).