5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide

C19H11ClF3N5O3 — CID 156842624

IUPAC5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
SMILESO=C(NC1COc2cc(F)cnc2NC1=O)c1ncc(Cl)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H11ClF3N5O3/c20-11-6-25-17(27-15(11)10-2-1-8(21)3-12(10)23)19(30)26-13-7-31-14-4-9(22)5-24-16(14)28-18(13)29/h1-6,13H,7H2,(H,26,30)(H,24,28,29)
InChIKeyDIIRFIUVWHZGJS-UHFFFAOYSA-N
MW449.78 g/mol
LogP2.74
Rot. Bonds3

About 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide

5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide (PubChem CID 156842624) has the molecular formula C19H11ClF3N5O3 and a molecular weight of 449.78 g/mol. Its IUPAC name is 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
PubChem CID156842624
Molecular FormulaC19H11ClF3N5O3
Molecular Weight449.78 g/mol
Exact Mass449.05
IUPAC Name5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
SMILESO=C(NC1COc2cc(F)cnc2NC1=O)c1ncc(Cl)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H11ClF3N5O3/c20-11-6-25-17(27-15(11)10-2-1-8(21)3-12(10)23)19(30)26-13-7-31-14-4-9(22)5-24-16(14)28-18(13)29/h1-6,13H,7H2,(H,26,30)(H,24,28,29)
InChIKeyDIIRFIUVWHZGJS-UHFFFAOYSA-N
XLogP2.74
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide (CID 156842624) is 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide is O=C(NC1COc2cc(F)cnc2NC1=O)c1ncc(Cl)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
The InChIKey is DIIRFIUVWHZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3/c20-11-6-25-17(27-15(11)10-2-1-8(21)3-12(10)23)19(30)26-13-7-31-14-4-9(22)5-24-16(14)28-18(13)29/h1-6,13H,7H2,(H,26,30)(H,24,28,29).
What are the key properties of 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide has a molecular weight of 449.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).