2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one

C24H22N2O6S — CID 53097365

IUPAC2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)Oc1cc(Oc3ccccc3)c(S(=O)(=O)N3CCOCC3)cc1C(=O)N2
InChIInChI=1S/C24H22N2O6S/c1-16-7-8-19-21(13-16)32-20-15-22(31-17-5-3-2-4-6-17)23(14-18(20)24(27)25-19)33(28,29)26-9-11-30-12-10-26/h2-8,13-15H,9-12H2,1H3,(H,25,27)
InChIKeyDPOGHBYZONDPFJ-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.17
Rot. Bonds4

About 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one

2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097365) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097365
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)Oc1cc(Oc3ccccc3)c(S(=O)(=O)N3CCOCC3)cc1C(=O)N2
InChIInChI=1S/C24H22N2O6S/c1-16-7-8-19-21(13-16)32-20-15-22(31-17-5-3-2-4-6-17)23(14-18(20)24(27)25-19)33(28,29)26-9-11-30-12-10-26/h2-8,13-15H,9-12H2,1H3,(H,25,27)
InChIKeyDPOGHBYZONDPFJ-UHFFFAOYSA-N
XLogP4.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 50812409
8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097392
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097250
9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097026
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341
9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097380
9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097027
9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097198
N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097351
9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097191

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097365) is 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)Oc1cc(Oc3ccccc3)c(S(=O)(=O)N3CCOCC3)cc1C(=O)N2.
What is the InChIKey of 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is DPOGHBYZONDPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-16-7-8-19-21(13-16)32-20-15-22(31-17-5-3-2-4-6-17)23(14-18(20)24(27)25-19)33(28,29)26-9-11-30-12-10-26/h2-8,13-15H,9-12H2,1H3,(H,25,27).
What are the key properties of 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one?
2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 466.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).