7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one

C17H16ClNO5S — CID 71793852

IUPAC7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1cc(Cl)cc2c1OCC(=O)N(c1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C17H16ClNO5S/c1-23-15-8-12(18)7-11-9-19(16(20)10-24-17(11)15)13-3-5-14(6-4-13)25(2,21)22/h3-8H,9-10H2,1-2H3
InChIKeyBYZCDMFELACQPJ-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.68
Rot. Bonds3

About 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one

7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 71793852) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID71793852
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1cc(Cl)cc2c1OCC(=O)N(c1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C17H16ClNO5S/c1-23-15-8-12(18)7-11-9-19(16(20)10-24-17(11)15)13-3-5-14(6-4-13)25(2,21)22/h3-8H,9-10H2,1-2H3
InChIKeyBYZCDMFELACQPJ-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one
CID 53152716
7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152482
7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152485
7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152730
3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile
CID 53152644
6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
CID 131059533
6-chloro-8-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 86227477
1-(4-methylsulfonylphenyl)-1,3-diazinane-2,4-dione
CID 177010511
methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
CID 139023814
4-chloro-5-(4-fluoro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 10177830
1-[4-[2-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]phenyl]imidazolidin-2-one
CID 26282477
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8823558

Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one (CID 71793852) is 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one is COc1cc(Cl)cc2c1OCC(=O)N(c1ccc(S(C)(=O)=O)cc1)C2.
What is the InChIKey of 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is BYZCDMFELACQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-23-15-8-12(18)7-11-9-19(16(20)10-24-17(11)15)13-3-5-14(6-4-13)25(2,21)22/h3-8H,9-10H2,1-2H3.
What are the key properties of 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one?
7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 381.84 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 71793852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).