9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C24H21BrN2O5S — CID 53097243

IUPAC9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Oc3ccccc3Br)cc1O2
InChIInChI=1S/C24H21BrN2O5S/c1-15-8-9-20-18(12-15)26-24(28)16-13-23(33(29,30)27-10-4-5-11-27)22(14-21(16)32-20)31-19-7-3-2-6-17(19)25/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,26,28)
InChIKeyLHKXRCXFXAEODG-UHFFFAOYSA-N
MW529.41 g/mol
LogP5.69
Rot. Bonds4

About 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097243) has the molecular formula C24H21BrN2O5S and a molecular weight of 529.41 g/mol. Its IUPAC name is 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097243
Molecular FormulaC24H21BrN2O5S
Molecular Weight529.41 g/mol
Exact Mass528.04
IUPAC Name9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Oc3ccccc3Br)cc1O2
InChIInChI=1S/C24H21BrN2O5S/c1-15-8-9-20-18(12-15)26-24(28)16-13-23(33(29,30)27-10-4-5-11-27)22(14-21(16)32-20)31-19-7-3-2-6-17(19)25/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,26,28)
InChIKeyLHKXRCXFXAEODG-UHFFFAOYSA-N
XLogP5.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341
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
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
9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097026
2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097365
N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097394
ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate
CID 53097255
N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097351
3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95081030
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 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097243) is 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Oc3ccccc3Br)cc1O2.
What is the InChIKey of 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is LHKXRCXFXAEODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O5S/c1-15-8-9-20-18(12-15)26-24(28)16-13-23(33(29,30)27-10-4-5-11-27)22(14-21(16)32-20)31-19-7-3-2-6-17(19)25/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,26,28).
What are the key properties of 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 529.41 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).