(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one

C20H26F2N2O4 — CID 42509603

IUPAC(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCC[C@]1(O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C20H26F2N2O4/c21-16-4-1-3-15(17(16)22)13-24-8-2-5-19(26,18(24)25)14-23-9-6-20(7-10-23)27-11-12-28-20/h1,3-4,26H,2,5-14H2/t19-/m0/s1
InChIKeyULTYXYTZMBDNMN-IBGZPJMESA-N
MW396.43 g/mol
LogP1.66
Rot. Bonds4

About (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one

(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one (PubChem CID 42509603) has the molecular formula C20H26F2N2O4 and a molecular weight of 396.43 g/mol. Its IUPAC name is (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one
PubChem CID42509603
Molecular FormulaC20H26F2N2O4
Molecular Weight396.43 g/mol
Exact Mass396.19
IUPAC Name(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCC[C@]1(O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C20H26F2N2O4/c21-16-4-1-3-15(17(16)22)13-24-8-2-5-19(26,18(24)25)14-23-9-6-20(7-10-23)27-11-12-28-20/h1,3-4,26H,2,5-14H2/t19-/m0/s1
InChIKeyULTYXYTZMBDNMN-IBGZPJMESA-N
XLogP1.66
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
CID 45245843
1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one
CID 56747319
4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
CID 95200271
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56702000
(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]piperidin-2-one
CID 42364334
methyl 2-[[(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]acetate
CID 25449153
1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42415145
1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl]piperidin-2-one
CID 56753828
8-[(2,3-difluorophenyl)methyl]-2-[(2,6-difluorophenyl)methyl]-2,8-diazaspiro[5.5]undecane-1,7-dione
CID 170312147
(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
CID 95219686
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]piperidin-2-one
CID 45245861

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one (CID 42509603) is (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one is O=C1N(Cc2cccc(F)c2F)CCC[C@]1(O)CN1CCC2(CC1)OCCO2.
What is the InChIKey of (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one?
The InChIKey is ULTYXYTZMBDNMN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26F2N2O4/c21-16-4-1-3-15(17(16)22)13-24-8-2-5-19(26,18(24)25)14-23-9-6-20(7-10-23)27-11-12-28-20/h1,3-4,26H,2,5-14H2/t19-/m0/s1.
What are the key properties of (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one?
(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one has a molecular weight of 396.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one is sourced from PubChem (CID 42509603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).