(2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H23FN2O2 — CID 135374653

IUPAC(2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1OC2(CCN(Cc3ccc(F)cc3)CC2)CN(C)C1=O
InChIInChI=1S/C17H23FN2O2/c1-13-16(21)19(2)12-17(22-13)7-9-20(10-8-17)11-14-3-5-15(18)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyOEMSROHIBZGYHN-ZDUSSCGKSA-N
MW306.38 g/mol
LogP2.04
Rot. Bonds2

About (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 135374653) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID135374653
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1OC2(CCN(Cc3ccc(F)cc3)CC2)CN(C)C1=O
InChIInChI=1S/C17H23FN2O2/c1-13-16(21)19(2)12-17(22-13)7-9-20(10-8-17)11-14-3-5-15(18)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyOEMSROHIBZGYHN-ZDUSSCGKSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 135374653) is (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@@H]1OC2(CCN(Cc3ccc(F)cc3)CC2)CN(C)C1=O.
What is the InChIKey of (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is OEMSROHIBZGYHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-13-16(21)19(2)12-17(22-13)7-9-20(10-8-17)11-14-3-5-15(18)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 306.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 135374653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).