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

C20H18FN3O3 — CID 54684032

IUPAC(12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)c(=O)n1c23
InChIInChI=1S/C20H18FN3O3/c1-11-4-5-13-7-14(21)8-15-17(13)24(11)20(27)16(18(15)25)19(26)23-10-12-3-2-6-22-9-12/h2-3,6-9,11,25H,4-5,10H2,1H3,(H,23,26)/t11-/m0/s1
InChIKeyAIYVCKRQIPKGLQ-NSHDSACASA-N
MW367.38 g/mol
LogP2.68
Rot. Bonds3

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

(12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54684032) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-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-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54684032
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name(12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)c(=O)n1c23
InChIInChI=1S/C20H18FN3O3/c1-11-4-5-13-7-14(21)8-15-17(13)24(11)20(27)16(18(15)25)19(26)23-10-12-3-2-6-22-9-12/h2-3,6-9,11,25H,4-5,10H2,1H3,(H,23,26)/t11-/m0/s1
InChIKeyAIYVCKRQIPKGLQ-NSHDSACASA-N
XLogP2.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-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-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54684032) is (12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-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-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-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-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)c(=O)n1c23.
What is the InChIKey of (12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is AIYVCKRQIPKGLQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-11-4-5-13-7-14(21)8-15-17(13)24(11)20(27)16(18(15)25)19(26)23-10-12-3-2-6-22-9-12/h2-3,6-9,11,25H,4-5,10H2,1H3,(H,23,26)/t11-/m0/s1.
What are the key properties of (12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
(12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54684032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).