3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one

C19H20N2O5S — CID 26435664

IUPAC3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1O2
InChIInChI=1S/C19H20N2O5S/c1-13-3-5-18-16(11-13)20(2)19(22)15-12-14(4-6-17(15)26-18)27(23,24)21-7-9-25-10-8-21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyQQEOSMJZJDXNFL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.40
Rot. Bonds2

About 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one

3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 26435664) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID26435664
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1O2
InChIInChI=1S/C19H20N2O5S/c1-13-3-5-18-16(11-13)20(2)19(22)15-12-14(4-6-17(15)26-18)27(23,24)21-7-9-25-10-8-21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyQQEOSMJZJDXNFL-UHFFFAOYSA-N
XLogP2.40
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
8-morpholin-4-ylsulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 53173682
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889368
1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889392
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
CID 46851999
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
N-(2,5-dimethylphenyl)-N-methyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 55890930
9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 50812409
(2-methyl-5-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 142772199

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one (CID 26435664) is 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)N(C)C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1O2.
What is the InChIKey of 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is QQEOSMJZJDXNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-3-5-18-16(11-13)20(2)19(22)15-12-14(4-6-17(15)26-18)27(23,24)21-7-9-25-10-8-21/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one?
3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 388.45 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 26435664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).