(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C14H16F2N2O2 — CID 135091806

IUPAC(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C14H16F2N2O2/c15-12-2-1-3-13(16)11(12)6-18-4-9-7-20-8-10(5-18)17-14(9)19/h1-3,9-10H,4-8H2,(H,17,19)/t9-,10+/m1/s1
InChIKeyKLZBZVVFVIDYRG-ZJUUUORDSA-N
MW282.29 g/mol
LogP0.91
Rot. Bonds2

About (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135091806) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135091806
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C14H16F2N2O2/c15-12-2-1-3-13(16)11(12)6-18-4-9-7-20-8-10(5-18)17-14(9)19/h1-3,9-10H,4-8H2,(H,17,19)/t9-,10+/m1/s1
InChIKeyKLZBZVVFVIDYRG-ZJUUUORDSA-N
XLogP0.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135091806) is (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1c(F)cccc1F)C2.
What is the InChIKey of (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is KLZBZVVFVIDYRG-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c15-12-2-1-3-13(16)11(12)6-18-4-9-7-20-8-10(5-18)17-14(9)19/h1-3,9-10H,4-8H2,(H,17,19)/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 282.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135091806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).