9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C25H24N2O5S — CID 53097380

IUPAC9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccccc1Oc1cc2c(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C25H24N2O5S/c1-17-9-3-5-11-20(17)31-23-16-22-18(25(28)26-19-10-4-6-12-21(19)32-22)15-24(23)33(29,30)27-13-7-2-8-14-27/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3,(H,26,28)
InChIKeyVCCTZNUFYAOFJS-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.32
Rot. Bonds4

About 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097380) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097380
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccccc1Oc1cc2c(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C25H24N2O5S/c1-17-9-3-5-11-20(17)31-23-16-22-18(25(28)26-19-10-4-6-12-21(19)32-22)15-24(23)33(29,30)27-13-7-2-8-14-27/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3,(H,26,28)
InChIKeyVCCTZNUFYAOFJS-UHFFFAOYSA-N
XLogP5.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097026
8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097392
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097027
3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097250
2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097365
9-(benzylamino)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097042
9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097013
9-(4-benzylpiperidin-1-yl)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097041
9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95054405

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097380) is 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccccc1Oc1cc2c(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccccc1O2.
What is the InChIKey of 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is VCCTZNUFYAOFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-17-9-3-5-11-20(17)31-23-16-22-18(25(28)26-19-10-4-6-12-21(19)32-22)15-24(23)33(29,30)27-13-7-2-8-14-27/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3,(H,26,28).
What are the key properties of 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 464.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).