2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide

C15H19F2N3O2 — CID 138026461

IUPAC2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(Nc1noc2c1CCCC2)N1CCC2(CC1)CC2(F)F
InChIInChI=1S/C15H19F2N3O2/c16-15(17)9-14(15)5-7-20(8-6-14)13(21)18-12-10-3-1-2-4-11(10)22-19-12/h1-9H2,(H,18,19,21)
InChIKeyQGRVFGZOESHYAM-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.21
Rot. Bonds1

About 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide

2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 138026461) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID138026461
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(Nc1noc2c1CCCC2)N1CCC2(CC1)CC2(F)F
InChIInChI=1S/C15H19F2N3O2/c16-15(17)9-14(15)5-7-20(8-6-14)13(21)18-12-10-3-1-2-4-11(10)22-19-12/h1-9H2,(H,18,19,21)
InChIKeyQGRVFGZOESHYAM-UHFFFAOYSA-N
XLogP3.21
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide (CID 138026461) is 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide is O=C(Nc1noc2c1CCCC2)N1CCC2(CC1)CC2(F)F.
What is the InChIKey of 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is QGRVFGZOESHYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c16-15(17)9-14(15)5-7-20(8-6-14)13(21)18-12-10-3-1-2-4-11(10)22-19-12/h1-9H2,(H,18,19,21).
What are the key properties of 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide?
2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 311.33 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 138026461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).