(3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C27H23FN2O4S — CID 68772305

IUPAC(3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H23FN2O4S/c1-17-22(8-10-25(26(17)28)35(2,32)33)27(31)30-11-12-34-24-9-7-18(13-21(24)16-30)20-14-19-5-3-4-6-23(19)29-15-20/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyTZDGPMAYIHAYIF-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.79
Rot. Bonds3

About (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 68772305) has the molecular formula C27H23FN2O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID68772305
Molecular FormulaC27H23FN2O4S
Molecular Weight490.56 g/mol
Exact Mass490.14
IUPAC Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H23FN2O4S/c1-17-22(8-10-25(26(17)28)35(2,32)33)27(31)30-11-12-34-24-9-7-18(13-21(24)16-30)20-14-19-5-3-4-6-23(19)29-15-20/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyTZDGPMAYIHAYIF-UHFFFAOYSA-N
XLogP4.79
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 68772305) is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is Cc1c(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is TZDGPMAYIHAYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4S/c1-17-22(8-10-25(26(17)28)35(2,32)33)27(31)30-11-12-34-24-9-7-18(13-21(24)16-30)20-14-19-5-3-4-6-23(19)29-15-20/h3-10,13-15H,11-12,16H2,1-2H3.
What are the key properties of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 490.56 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 68772305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).