5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide

C22H15ClFN5O3 — CID 156842480

IUPAC5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3)n2)COc2cc(C#N)ccc21
InChIInChI=1S/C22H15ClFN5O3/c1-29-17-7-2-12(9-25)8-18(17)32-11-16(22(29)31)27-21(30)20-26-10-15(23)19(28-20)13-3-5-14(24)6-4-13/h2-8,10,16H,11H2,1H3,(H,27,30)
InChIKeyCIQOORSZPDNPHN-UHFFFAOYSA-N
MW451.85 g/mol
LogP2.96
Rot. Bonds3

About 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide

5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide (PubChem CID 156842480) has the molecular formula C22H15ClFN5O3 and a molecular weight of 451.85 g/mol. Its IUPAC name is 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide
PubChem CID156842480
Molecular FormulaC22H15ClFN5O3
Molecular Weight451.85 g/mol
Exact Mass451.08
IUPAC Name5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3)n2)COc2cc(C#N)ccc21
InChIInChI=1S/C22H15ClFN5O3/c1-29-17-7-2-12(9-25)8-18(17)32-11-16(22(29)31)27-21(30)20-26-10-15(23)19(28-20)13-3-5-14(24)6-4-13/h2-8,10,16H,11H2,1H3,(H,27,30)
InChIKeyCIQOORSZPDNPHN-UHFFFAOYSA-N
XLogP2.96
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide (CID 156842480) is 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide is CN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3)n2)COc2cc(C#N)ccc21.
What is the InChIKey of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is CIQOORSZPDNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O3/c1-29-17-7-2-12(9-25)8-18(17)32-11-16(22(29)31)27-21(30)20-26-10-15(23)19(28-20)13-3-5-14(24)6-4-13/h2-8,10,16H,11H2,1H3,(H,27,30).
What are the key properties of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 451.85 g/mol, XLogP of 2.96, 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-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(4-fluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).