9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C26H26N2O5S — CID 53097026

IUPAC9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCCC2)C(=O)Nc2ccccc2O3)cc1C
InChIInChI=1S/C26H26N2O5S/c1-17-10-11-19(14-18(17)2)32-24-16-23-20(26(29)27-21-8-4-5-9-22(21)33-23)15-25(24)34(30,31)28-12-6-3-7-13-28/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H,27,29)
InChIKeyBBNRBRDRPJCGAW-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.63
Rot. Bonds4

About 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097026) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097026
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCCC2)C(=O)Nc2ccccc2O3)cc1C
InChIInChI=1S/C26H26N2O5S/c1-17-10-11-19(14-18(17)2)32-24-16-23-20(26(29)27-21-8-4-5-9-22(21)33-23)15-25(24)34(30,31)28-12-6-3-7-13-28/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H,27,29)
InChIKeyBBNRBRDRPJCGAW-UHFFFAOYSA-N
XLogP5.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097392
9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097380
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
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-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097250
9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097027
2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097365
9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097191
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

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097026) is 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCCC2)C(=O)Nc2ccccc2O3)cc1C.
What is the InChIKey of 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is BBNRBRDRPJCGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-17-10-11-19(14-18(17)2)32-24-16-23-20(26(29)27-21-8-4-5-9-22(21)33-23)15-25(24)34(30,31)28-12-6-3-7-13-28/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H,27,29).
What are the key properties of 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 478.57 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).