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

C20H17F2N3O3 — CID 153301053

IUPAC(12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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)NCc4cncc(F)c4)c(=O)n1c23
InChIInChI=1S/C20H17F2N3O3/c1-10-2-3-12-5-13(21)6-15-17(12)25(10)20(28)16(18(15)26)19(27)24-8-11-4-14(22)9-23-7-11/h4-7,9-10,26H,2-3,8H2,1H3,(H,24,27)/t10-/m0/s1
InChIKeyAQJSVLJXJCBKAH-JTQLQIEISA-N
MW385.37 g/mol
LogP2.82
Rot. Bonds3

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

(12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 153301053) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is (12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID153301053
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name(12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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)NCc4cncc(F)c4)c(=O)n1c23
InChIInChI=1S/C20H17F2N3O3/c1-10-2-3-12-5-13(21)6-15-17(12)25(10)20(28)16(18(15)26)19(27)24-8-11-4-14(22)9-23-7-11/h4-7,9-10,26H,2-3,8H2,1H3,(H,24,27)/t10-/m0/s1
InChIKeyAQJSVLJXJCBKAH-JTQLQIEISA-N
XLogP2.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 153301053) is (12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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)NCc4cncc(F)c4)c(=O)n1c23.
What is the InChIKey of (12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is AQJSVLJXJCBKAH-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-10-2-3-12-5-13(21)6-15-17(12)25(10)20(28)16(18(15)26)19(27)24-8-11-4-14(22)9-23-7-11/h4-7,9-10,26H,2-3,8H2,1H3,(H,24,27)/t10-/m0/s1.
What are the key properties of (12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
(12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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 385.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxy-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 153301053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).