(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

C17H14F2N2O2 — CID 134363894

IUPAC(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C17H14F2N2O2/c18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9/h1,3,5,7,9,15H,2,4,6H2,(H2,20,22)/t9-,15+/m1/s1
InChIKeyMTMLJAALOFBSKB-PSLIRLAXSA-N
MW316.31 g/mol
LogP2.90
Rot. Bonds2

About (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (PubChem CID 134363894) has the molecular formula C17H14F2N2O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
PubChem CID134363894
Molecular FormulaC17H14F2N2O2
Molecular Weight316.31 g/mol
Exact Mass316.10
IUPAC Name(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C17H14F2N2O2/c18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9/h1,3,5,7,9,15H,2,4,6H2,(H2,20,22)/t9-,15+/m1/s1
InChIKeyMTMLJAALOFBSKB-PSLIRLAXSA-N
XLogP2.90
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (CID 134363894) is (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.
What is the InChIKey of (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is MTMLJAALOFBSKB-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H14F2N2O2/c18-8-1-3-10(13(19)5-8)11-7-14(17(20)22)21-16-12(11)6-9-2-4-15(16)23-9/h1,3,5,7,9,15H,2,4,6H2,(H2,20,22)/t9-,15+/m1/s1.
What are the key properties of (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
(1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 316.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-(2,4-difluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 134363894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).