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

C20H13Cl2F2N5O3 — CID 156843117

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C20H13Cl2F2N5O3/c1-29-18-15(4-9(21)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-12(22)16(28-17)11-3-2-10(23)5-13(11)24/h2-7,14H,8H2,1H3,(H,27,30)
InChIKeyLFKGSWSADOMXDW-UHFFFAOYSA-N
MW480.26 g/mol
LogP3.28
Rot. Bonds3

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

5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide (PubChem CID 156843117) has the molecular formula C20H13Cl2F2N5O3 and a molecular weight of 480.26 g/mol. Its IUPAC name is 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
PubChem CID156843117
Molecular FormulaC20H13Cl2F2N5O3
Molecular Weight480.26 g/mol
Exact Mass479.04
IUPAC Name5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C20H13Cl2F2N5O3/c1-29-18-15(4-9(21)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-12(22)16(28-17)11-3-2-10(23)5-13(11)24/h2-7,14H,8H2,1H3,(H,27,30)
InChIKeyLFKGSWSADOMXDW-UHFFFAOYSA-N
XLogP3.28
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide (CID 156843117) is 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide is CN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3F)n2)COc2cc(Cl)cnc21.
What is the InChIKey of 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is LFKGSWSADOMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F2N5O3/c1-29-18-15(4-9(21)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-12(22)16(28-17)11-3-2-10(23)5-13(11)24/h2-7,14H,8H2,1H3,(H,27,30).
What are the key properties of 5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 480.26 g/mol, XLogP of 3.28, 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-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156843117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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