(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H21N3O4S — CID 59604537

IUPAC(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cnc5ncccc5c4)cc3C2)cc1
InChIInChI=1S/C25H21N3O4S/c1-33(30,31)22-7-4-17(5-8-22)25(29)28-11-12-32-23-9-6-18(13-21(23)16-28)20-14-19-3-2-10-26-24(19)27-15-20/h2-10,13-15H,11-12,16H2,1H3
InChIKeyQSYXYVMPJXCWSU-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.74
Rot. Bonds3

About (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604537) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604537
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cnc5ncccc5c4)cc3C2)cc1
InChIInChI=1S/C25H21N3O4S/c1-33(30,31)22-7-4-17(5-8-22)25(29)28-11-12-32-23-9-6-18(13-21(23)16-28)20-14-19-3-2-10-26-24(19)27-15-20/h2-10,13-15H,11-12,16H2,1H3
InChIKeyQSYXYVMPJXCWSU-UHFFFAOYSA-N
XLogP3.74
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone 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 (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604537) is (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cnc5ncccc5c4)cc3C2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is QSYXYVMPJXCWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-33(30,31)22-7-4-17(5-8-22)25(29)28-11-12-32-23-9-6-18(13-21(23)16-28)20-14-19-3-2-10-26-24(19)27-15-20/h2-10,13-15H,11-12,16H2,1H3.
What are the key properties of (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 459.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).