1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one

C17H22FN3O2 — CID 68992138

IUPAC1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one
SMILESNC[C@@H]1C[C@H](O)CN(CCn2c(=O)ccc3ccc(F)cc32)C1
InChIInChI=1S/C17H22FN3O2/c18-14-3-1-13-2-4-17(23)21(16(13)8-14)6-5-20-10-12(9-19)7-15(22)11-20/h1-4,8,12,15,22H,5-7,9-11,19H2/t12-,15-/m0/s1
InChIKeyUQTMMIQOGRTIRF-WFASDCNBSA-N
MW319.38 g/mol
LogP0.78
Rot. Bonds4

About 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one

1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one (PubChem CID 68992138) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one
PubChem CID68992138
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one
SMILESNC[C@@H]1C[C@H](O)CN(CCn2c(=O)ccc3ccc(F)cc32)C1
InChIInChI=1S/C17H22FN3O2/c18-14-3-1-13-2-4-17(23)21(16(13)8-14)6-5-20-10-12(9-19)7-15(22)11-20/h1-4,8,12,15,22H,5-7,9-11,19H2/t12-,15-/m0/s1
InChIKeyUQTMMIQOGRTIRF-WFASDCNBSA-N
XLogP0.78
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one?
The IUPAC name of 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one (CID 68992138) is 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one.
What is the SMILES notation for 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one?
The canonical SMILES for 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one is NC[C@@H]1C[C@H](O)CN(CCn2c(=O)ccc3ccc(F)cc32)C1.
What is the InChIKey of 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one?
The InChIKey is UQTMMIQOGRTIRF-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-14-3-1-13-2-4-17(23)21(16(13)8-14)6-5-20-10-12(9-19)7-15(22)11-20/h1-4,8,12,15,22H,5-7,9-11,19H2/t12-,15-/m0/s1.
What are the key properties of 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one?
1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one has a molecular weight of 319.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5S)-3-(aminomethyl)-5-hydroxypiperidin-1-yl]ethyl]-7-fluoroquinolin-2-one is sourced from PubChem (CID 68992138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).