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

C19H16FN3O4 — CID 54712598

IUPAC(12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-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)Nc4ncccc4O)c(=O)n1c23
InChIInChI=1S/C19H16FN3O4/c1-9-4-5-10-7-11(20)8-12-15(10)23(9)19(27)14(16(12)25)18(26)22-17-13(24)3-2-6-21-17/h2-3,6-9,24-25H,4-5H2,1H3,(H,21,22,26)/t9-/m0/s1
InChIKeyVJTRPQFKKYYOEQ-VIFPVBQESA-N
MW369.35 g/mol
LogP2.71
Rot. Bonds2

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

(12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54712598) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name(12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54712598
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name(12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-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)Nc4ncccc4O)c(=O)n1c23
InChIInChI=1S/C19H16FN3O4/c1-9-4-5-10-7-11(20)8-12-15(10)23(9)19(27)14(16(12)25)18(26)22-17-13(24)3-2-6-21-17/h2-3,6-9,24-25H,4-5H2,1H3,(H,21,22,26)/t9-/m0/s1
InChIKeyVJTRPQFKKYYOEQ-VIFPVBQESA-N
XLogP2.71
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54712598) is (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-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)Nc4ncccc4O)c(=O)n1c23.
What is the InChIKey of (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is VJTRPQFKKYYOEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-9-4-5-10-7-11(20)8-12-15(10)23(9)19(27)14(16(12)25)18(26)22-17-13(24)3-2-6-21-17/h2-3,6-9,24-25H,4-5H2,1H3,(H,21,22,26)/t9-/m0/s1.
What are the key properties of (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
(12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 369.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54712598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).