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

C16H13F2N3O2 — CID 134363863

IUPAC(1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C16H13F2N3O2/c17-7-3-11(18)14(20-6-7)10-5-12(16(19)22)21-15-9(10)4-8-1-2-13(15)23-8/h3,5-6,8,13H,1-2,4H2,(H2,19,22)/t8-,13+/m1/s1
InChIKeyMZCNMHMJEYUDBI-OQPBUACISA-N
MW317.30 g/mol
LogP2.30
Rot. Bonds2

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

(1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (PubChem CID 134363863) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
PubChem CID134363863
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name(1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C16H13F2N3O2/c17-7-3-11(18)14(20-6-7)10-5-12(16(19)22)21-15-9(10)4-8-1-2-13(15)23-8/h3,5-6,8,13H,1-2,4H2,(H2,19,22)/t8-,13+/m1/s1
InChIKeyMZCNMHMJEYUDBI-OQPBUACISA-N
XLogP2.30
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (CID 134363863) is (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-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-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is NC(=O)c1cc(-c2ncc(F)cc2F)c2c(n1)[C@@H]1CC[C@H](C2)O1.
What is the InChIKey of (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is MZCNMHMJEYUDBI-OQPBUACISA-N. The full InChI is InChI=1S/C16H13F2N3O2/c17-7-3-11(18)14(20-6-7)10-5-12(16(19)22)21-15-9(10)4-8-1-2-13(15)23-8/h3,5-6,8,13H,1-2,4H2,(H2,19,22)/t8-,13+/m1/s1.
What are the key properties of (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
(1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 317.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 134363863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).