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

C21H14Cl2N6O3 — CID 156843048

IUPAC5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-cyanophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cl)c(-c3ccc(C#N)cc3)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C21H14Cl2N6O3/c1-29-19-16(6-13(22)8-26-19)32-10-15(21(29)31)27-20(30)18-25-9-14(23)17(28-18)12-4-2-11(7-24)3-5-12/h2-6,8-9,15H,10H2,1H3,(H,27,30)/t15-/m0/s1
InChIKeyRXOXPUYCNIHYPJ-HNNXBMFYSA-N
MW469.29 g/mol
LogP2.87
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-(4-cyanophenyl)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-(4-cyanophenyl)pyrimidine-2-carboxamide (PubChem CID 156843048) has the molecular formula C21H14Cl2N6O3 and a molecular weight of 469.29 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-(4-cyanophenyl)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-(4-cyanophenyl)pyrimidine-2-carboxamide
PubChem CID156843048
Molecular FormulaC21H14Cl2N6O3
Molecular Weight469.29 g/mol
Exact Mass468.05
IUPAC Name5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-cyanophenyl)pyrimidine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cl)c(-c3ccc(C#N)cc3)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C21H14Cl2N6O3/c1-29-19-16(6-13(22)8-26-19)32-10-15(21(29)31)27-20(30)18-25-9-14(23)17(28-18)12-4-2-11(7-24)3-5-12/h2-6,8-9,15H,10H2,1H3,(H,27,30)/t15-/m0/s1
InChIKeyRXOXPUYCNIHYPJ-HNNXBMFYSA-N
XLogP2.87
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(4-cyanophenyl)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-(4-cyanophenyl)pyrimidine-2-carboxamide (CID 156843048) is 5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)pyrimidine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc(Cl)c(-c3ccc(C#N)cc3)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-(4-cyanophenyl)pyrimidine-2-carboxamide?
The InChIKey is RXOXPUYCNIHYPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H14Cl2N6O3/c1-29-19-16(6-13(22)8-26-19)32-10-15(21(29)31)27-20(30)18-25-9-14(23)17(28-18)12-4-2-11(7-24)3-5-12/h2-6,8-9,15H,10H2,1H3,(H,27,30)/t15-/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-(4-cyanophenyl)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-(4-cyanophenyl)pyrimidine-2-carboxamide has a molecular weight of 469.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-cyanophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156843048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).