(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H18F2N2O3 — CID 135116512

IUPAC(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(F)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(F)c1
InChIInChI=1S/C15H18F2N2O3/c1-21-11-2-13(16)12(14(17)3-11)6-19-4-9-7-22-8-10(5-19)18-15(9)20/h2-3,9-10H,4-8H2,1H3,(H,18,20)/t9-,10+/m1/s1
InChIKeyDGYURQFXELZSJA-ZJUUUORDSA-N
MW312.32 g/mol
LogP0.92
Rot. Bonds3

About (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135116512) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135116512
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(F)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(F)c1
InChIInChI=1S/C15H18F2N2O3/c1-21-11-2-13(16)12(14(17)3-11)6-19-4-9-7-22-8-10(5-19)18-15(9)20/h2-3,9-10H,4-8H2,1H3,(H,18,20)/t9-,10+/m1/s1
InChIKeyDGYURQFXELZSJA-ZJUUUORDSA-N
XLogP0.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135116512) is (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is COc1cc(F)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(F)c1.
What is the InChIKey of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is DGYURQFXELZSJA-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-21-11-2-13(16)12(14(17)3-11)6-19-4-9-7-22-8-10(5-19)18-15(9)20/h2-3,9-10H,4-8H2,1H3,(H,18,20)/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 312.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135116512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).