benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate

C36H39FN2O4 — CID 66636900

IUPACbenzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C36H39FN2O4/c37-30-21-29-32(22-31(30)38-27-16-8-3-9-17-27)39(28-18-10-11-19-28)23-34(35(29)40)43-33(20-25-12-4-1-5-13-25)36(41)42-24-26-14-6-2-7-15-26/h1-2,4-7,12-15,21-23,27-28,33,38H,3,8-11,16-20,24H2/t33-/m0/s1
InChIKeyWMECHWAKOLQTLN-XIFFEERXSA-N
MW582.72 g/mol
LogP7.73
Rot. Bonds10

About benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate

benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate (PubChem CID 66636900) has the molecular formula C36H39FN2O4 and a molecular weight of 582.72 g/mol. Its IUPAC name is benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate
PubChem CID66636900
Molecular FormulaC36H39FN2O4
Molecular Weight582.72 g/mol
Exact Mass582.29
IUPAC Namebenzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C36H39FN2O4/c37-30-21-29-32(22-31(30)38-27-16-8-3-9-17-27)39(28-18-10-11-19-28)23-34(35(29)40)43-33(20-25-12-4-1-5-13-25)36(41)42-24-26-14-6-2-7-15-26/h1-2,4-7,12-15,21-23,27-28,33,38H,3,8-11,16-20,24H2/t33-/m0/s1
InChIKeyWMECHWAKOLQTLN-XIFFEERXSA-N
XLogP7.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate (CID 66636900) is benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1)Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate?
The InChIKey is WMECHWAKOLQTLN-XIFFEERXSA-N. The full InChI is InChI=1S/C36H39FN2O4/c37-30-21-29-32(22-31(30)38-27-16-8-3-9-17-27)39(28-18-10-11-19-28)23-34(35(29)40)43-33(20-25-12-4-1-5-13-25)36(41)42-24-26-14-6-2-7-15-26/h1-2,4-7,12-15,21-23,27-28,33,38H,3,8-11,16-20,24H2/t33-/m0/s1.
What are the key properties of benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate?
benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate has a molecular weight of 582.72 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate is sourced from PubChem (CID 66636900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).