cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one

C26H29FN2O2 — CID 143373074

IUPACcyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one
SMILESO=C1CCCCN1[C@@H](Cc1cccc2cccnc12)c1ccc(F)cc1.OCC1CC1
InChIInChI=1S/C22H21FN2O.C4H8O/c23-19-11-9-16(10-12-19)20(25-14-2-1-8-21(25)26)15-18-6-3-5-17-7-4-13-24-22(17)18;5-3-4-1-2-4/h3-7,9-13,20H,1-2,8,14-15H2;4-5H,1-3H2/t20-;/m0./s1
InChIKeyVAUBPKUMKFZUPV-BDQAORGHSA-N
MW420.53 g/mol
LogP5.06
Rot. Bonds5

About cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one

cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one (PubChem CID 143373074) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one.

Molecular Properties

Compound Namecyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one
PubChem CID143373074
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Namecyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one
SMILESO=C1CCCCN1[C@@H](Cc1cccc2cccnc12)c1ccc(F)cc1.OCC1CC1
InChIInChI=1S/C22H21FN2O.C4H8O/c23-19-11-9-16(10-12-19)20(25-14-2-1-8-21(25)26)15-18-6-3-5-17-7-4-13-24-22(17)18;5-3-4-1-2-4/h3-7,9-13,20H,1-2,8,14-15H2;4-5H,1-3H2/t20-;/m0./s1
InChIKeyVAUBPKUMKFZUPV-BDQAORGHSA-N
XLogP5.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one?
The IUPAC name of cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one (CID 143373074) is cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one.
What is the SMILES notation for cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one?
The canonical SMILES for cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one is O=C1CCCCN1[C@@H](Cc1cccc2cccnc12)c1ccc(F)cc1.OCC1CC1.
What is the InChIKey of cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one?
The InChIKey is VAUBPKUMKFZUPV-BDQAORGHSA-N. The full InChI is InChI=1S/C22H21FN2O.C4H8O/c23-19-11-9-16(10-12-19)20(25-14-2-1-8-21(25)26)15-18-6-3-5-17-7-4-13-24-22(17)18;5-3-4-1-2-4/h3-7,9-13,20H,1-2,8,14-15H2;4-5H,1-3H2/t20-;/m0./s1.
What are the key properties of cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one?
cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one has a molecular weight of 420.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one is sourced from PubChem (CID 143373074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).