5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide

C20H14ClF2N5O3 — CID 156842490

IUPAC5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3)n2)COc2cc(F)cnc21
InChIInChI=1S/C20H14ClF2N5O3/c1-28-18-15(6-12(23)7-25-18)31-9-14(20(28)30)26-19(29)17-24-8-13(21)16(27-17)10-2-4-11(22)5-3-10/h2-8,14H,9H2,1H3,(H,26,29)
InChIKeyJFTKKNQRHUSZNP-UHFFFAOYSA-N
MW445.81 g/mol
LogP2.62
Rot. Bonds3

About 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide

5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide (PubChem CID 156842490) has the molecular formula C20H14ClF2N5O3 and a molecular weight of 445.81 g/mol. Its IUPAC name is 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide
PubChem CID156842490
Molecular FormulaC20H14ClF2N5O3
Molecular Weight445.81 g/mol
Exact Mass445.08
IUPAC Name5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3)n2)COc2cc(F)cnc21
InChIInChI=1S/C20H14ClF2N5O3/c1-28-18-15(6-12(23)7-25-18)31-9-14(20(28)30)26-19(29)17-24-8-13(21)16(27-17)10-2-4-11(22)5-3-10/h2-8,14H,9H2,1H3,(H,26,29)
InChIKeyJFTKKNQRHUSZNP-UHFFFAOYSA-N
XLogP2.62
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide (CID 156842490) is 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide is CN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3)n2)COc2cc(F)cnc21.
What is the InChIKey of 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is JFTKKNQRHUSZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N5O3/c1-28-18-15(6-12(23)7-25-18)31-9-14(20(28)30)26-19(29)17-24-8-13(21)16(27-17)10-2-4-11(22)5-3-10/h2-8,14H,9H2,1H3,(H,26,29).
What are the key properties of 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 445.81 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).