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

C20H14Cl3N5O3 — CID 156842586

IUPAC5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cl)c(-c3ccccc3Cl)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C20H14Cl3N5O3/c1-28-18-15(6-10(21)7-25-18)31-9-14(20(28)30)26-19(29)17-24-8-13(23)16(27-17)11-4-2-3-5-12(11)22/h2-8,14H,9H2,1H3,(H,26,29)/t14-/m0/s1
InChIKeyAKPGONXUMRVUSC-AWEZNQCLSA-N
MW478.72 g/mol
LogP3.65
Rot. Bonds3

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

5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide (PubChem CID 156842586) has the molecular formula C20H14Cl3N5O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
PubChem CID156842586
Molecular FormulaC20H14Cl3N5O3
Molecular Weight478.72 g/mol
Exact Mass477.02
IUPAC Name5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cl)c(-c3ccccc3Cl)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C20H14Cl3N5O3/c1-28-18-15(6-10(21)7-25-18)31-9-14(20(28)30)26-19(29)17-24-8-13(23)16(27-17)11-4-2-3-5-12(11)22/h2-8,14H,9H2,1H3,(H,26,29)/t14-/m0/s1
InChIKeyAKPGONXUMRVUSC-AWEZNQCLSA-N
XLogP3.65
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.72
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide (CID 156842586) is 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc(Cl)c(-c3ccccc3Cl)n2)COc2cc(Cl)cnc21.
What is the InChIKey of 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide?
The InChIKey is AKPGONXUMRVUSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H14Cl3N5O3/c1-28-18-15(6-10(21)7-25-18)31-9-14(20(28)30)26-19(29)17-24-8-13(23)16(27-17)11-4-2-3-5-12(11)22/h2-8,14H,9H2,1H3,(H,26,29)/t14-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide?
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide has a molecular weight of 478.72 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).