4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C19H17N3O2S — CID 134810645

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1nc(CN2Cc3nc(-c4ccccc4)ccc3OCC2=O)cs1
InChIInChI=1S/C19H17N3O2S/c1-13-20-15(12-25-13)9-22-10-17-18(24-11-19(22)23)8-7-16(21-17)14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3
InChIKeyZOCKPEFZVDAMHI-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.43
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134810645) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134810645
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1nc(CN2Cc3nc(-c4ccccc4)ccc3OCC2=O)cs1
InChIInChI=1S/C19H17N3O2S/c1-13-20-15(12-25-13)9-22-10-17-18(24-11-19(22)23)8-7-16(21-17)14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3
InChIKeyZOCKPEFZVDAMHI-UHFFFAOYSA-N
XLogP3.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134810645) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1nc(CN2Cc3nc(-c4ccccc4)ccc3OCC2=O)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is ZOCKPEFZVDAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-13-20-15(12-25-13)9-22-10-17-18(24-11-19(22)23)8-7-16(21-17)14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3.
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 351.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134810645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).