8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one

C16H19FN2O2 — CID 97113783

IUPAC8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CN2CCC[C@H](O)CC2)[nH]c2c(F)cccc12
InChIInChI=1S/C16H19FN2O2/c17-14-5-1-4-13-15(21)9-11(18-16(13)14)10-19-7-2-3-12(20)6-8-19/h1,4-5,9,12,20H,2-3,6-8,10H2,(H,18,21)/t12-/m0/s1
InChIKeyWCIUGBRRARHPRZ-LBPRGKRZSA-N
MW290.34 g/mol
LogP2.01
Rot. Bonds2

About 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one

8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 97113783) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one
PubChem CID97113783
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CN2CCC[C@H](O)CC2)[nH]c2c(F)cccc12
InChIInChI=1S/C16H19FN2O2/c17-14-5-1-4-13-15(21)9-11(18-16(13)14)10-19-7-2-3-12(20)6-8-19/h1,4-5,9,12,20H,2-3,6-8,10H2,(H,18,21)/t12-/m0/s1
InChIKeyWCIUGBRRARHPRZ-LBPRGKRZSA-N
XLogP2.01
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one (CID 97113783) is 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one is O=c1cc(CN2CCC[C@H](O)CC2)[nH]c2c(F)cccc12.
What is the InChIKey of 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is WCIUGBRRARHPRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-14-5-1-4-13-15(21)9-11(18-16(13)14)10-19-7-2-3-12(20)6-8-19/h1,4-5,9,12,20H,2-3,6-8,10H2,(H,18,21)/t12-/m0/s1.
What are the key properties of 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one?
8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 290.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 97113783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).