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

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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).