7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile

C27H30FN3O — CID 71157953

IUPAC7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(Cn2cc(C#N)c(=O)c3cc(F)c(N4CCCCCC4)cc32)cc1
InChIInChI=1S/C27H30FN3O/c1-27(2,3)21-10-8-19(9-11-21)17-31-18-20(16-29)26(32)22-14-23(28)25(15-24(22)31)30-12-6-4-5-7-13-30/h8-11,14-15,18H,4-7,12-13,17H2,1-3H3
InChIKeyZZEPBGWABGOYDN-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.74
Rot. Bonds3

About 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile

7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile (PubChem CID 71157953) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
PubChem CID71157953
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(Cn2cc(C#N)c(=O)c3cc(F)c(N4CCCCCC4)cc32)cc1
InChIInChI=1S/C27H30FN3O/c1-27(2,3)21-10-8-19(9-11-21)17-31-18-20(16-29)26(32)22-14-23(28)25(15-24(22)31)30-12-6-4-5-7-13-30/h8-11,14-15,18H,4-7,12-13,17H2,1-3H3
InChIKeyZZEPBGWABGOYDN-UHFFFAOYSA-N
XLogP5.74
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 97032687
6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile
CID 59025644
6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 143576347
6-fluoro-7-(2-morpholin-4-ylethylamino)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 59025598
6-fluoro-7-morpholin-4-yl-4-oxo-1-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]quinoline-3-carbonitrile
CID 59025632
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium
CID 143576359
1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
CID 97032665
3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-piperidin-1-ylquinolin-4-one
CID 20905323
6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile
CID 69450902
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905140
2,7-difluoro-10-methyl-3,6-di(piperidin-1-yl)acridin-9-one
CID 56956863
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile (CID 71157953) is 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile is CC(C)(C)c1ccc(Cn2cc(C#N)c(=O)c3cc(F)c(N4CCCCCC4)cc32)cc1.
What is the InChIKey of 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile?
The InChIKey is ZZEPBGWABGOYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-27(2,3)21-10-8-19(9-11-21)17-31-18-20(16-29)26(32)22-14-23(28)25(15-24(22)31)30-12-6-4-5-7-13-30/h8-11,14-15,18H,4-7,12-13,17H2,1-3H3.
What are the key properties of 7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile?
7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile has a molecular weight of 431.56 g/mol, XLogP of 5.74, 3 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-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 71157953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).