N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

About N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 151417654) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-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	N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID	151417654
Molecular Formula	C20H17ClFN3O3
Molecular Weight	401.83 g/mol
Exact Mass	401.09
IUPAC Name	N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILES	CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccc(Cl)nc4)c(=O)n1c23
InChI	InChI=1S/C20H17ClFN3O3/c1-10-2-4-12-6-13(22)7-14-17(12)25(10)20(28)16(18(14)26)19(27)24-9-11-3-5-15(21)23-8-11/h3,5-8,10,26H,2,4,9H2,1H3,(H,24,27)
InChIKey	OZVXVEXJJNAYLW-UHFFFAOYSA-N
XLogP	3.33
TPSA	84.22 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.83
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-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 N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 151417654) is N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-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 N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-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 N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccc(Cl)nc4)c(=O)n1c23.

What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-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 OZVXVEXJJNAYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-10-2-4-12-6-13(22)7-14-17(12)25(10)20(28)16(18(14)26)19(27)24-9-11-3-5-15(21)23-8-11/h3,5-8,10,26H,2,4,9H2,1H3,(H,24,27).

What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-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 401.83 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-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 151417654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).