9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one

C20H21ClN2O5S — CID 95054402

IUPAC9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c(Cl)cc1O2
InChIInChI=1S/C20H21ClN2O5S/c1-11-4-5-17-16(6-11)22-20(24)14-7-19(15(21)8-18(14)28-17)29(25,26)23-9-12(2)27-13(3)10-23/h4-8,12-13H,9-10H2,1-3H3,(H,22,24)/t12-,13-/m1/s1
InChIKeyZZXUACKFTXPPJL-CHWSQXEVSA-N
MW436.92 g/mol
LogP3.80
Rot. Bonds2

About 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one

9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 95054402) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID95054402
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c(Cl)cc1O2
InChIInChI=1S/C20H21ClN2O5S/c1-11-4-5-17-16(6-11)22-20(24)14-7-19(15(21)8-18(14)28-17)29(25,26)23-9-12(2)27-13(3)10-23/h4-8,12-13H,9-10H2,1-3H3,(H,22,24)/t12-,13-/m1/s1
InChIKeyZZXUACKFTXPPJL-CHWSQXEVSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95054405
9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 50812409
9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812289
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
N-benzyl-9-chloro-N,3-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812508
9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812308
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211
ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate
CID 53097255
3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95081030
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 95054402) is 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c(Cl)cc1O2.
What is the InChIKey of 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is ZZXUACKFTXPPJL-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-11-4-5-17-16(6-11)22-20(24)14-7-19(15(21)8-18(14)28-17)29(25,26)23-9-12(2)27-13(3)10-23/h4-8,12-13H,9-10H2,1-3H3,(H,22,24)/t12-,13-/m1/s1.
What are the key properties of 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 436.92 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 95054402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).