(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C19H16FN3O3 — CID 54687566

IUPAC(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)Nc4ccncc4)c(=O)n1c23
InChIInChI=1S/C19H16FN3O3/c1-10-2-3-11-8-12(20)9-14-16(11)23(10)19(26)15(17(14)24)18(25)22-13-4-6-21-7-5-13/h4-10,24H,2-3H2,1H3,(H,21,22,25)/t10-/m1/s1
InChIKeyMBHJSFDDHWKBLN-SNVBAGLBSA-N
MW353.35 g/mol
LogP3.00
Rot. Bonds2

About (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54687566) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54687566
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)Nc4ccncc4)c(=O)n1c23
InChIInChI=1S/C19H16FN3O3/c1-10-2-3-11-8-12(20)9-14-16(11)23(10)19(26)15(17(14)24)18(25)22-13-4-6-21-7-5-13/h4-10,24H,2-3H2,1H3,(H,21,22,25)/t10-/m1/s1
InChIKeyMBHJSFDDHWKBLN-SNVBAGLBSA-N
XLogP3.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54687566) is (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is C[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)Nc4ccncc4)c(=O)n1c23.
What is the InChIKey of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is MBHJSFDDHWKBLN-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-10-2-3-11-8-12(20)9-14-16(11)23(10)19(26)15(17(14)24)18(25)22-13-4-6-21-7-5-13/h4-10,24H,2-3H2,1H3,(H,21,22,25)/t10-/m1/s1.
What are the key properties of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 353.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54687566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).