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

C19H19ClN2O5S — CID 95054405

IUPAC9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c(cc2Cl)Oc2ccccc2NC3=O)C[C@H](C)O1
InChIInChI=1S/C19H19ClN2O5S/c1-11-9-22(10-12(2)26-11)28(24,25)18-7-13-17(8-14(18)20)27-16-6-4-3-5-15(16)21-19(13)23/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)/t11-,12-/m0/s1
InChIKeyVOOUMEBGIGJMCN-RYUDHWBXSA-N
MW422.89 g/mol
LogP3.50
Rot. Bonds2

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

9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 95054405) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID95054405
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c(cc2Cl)Oc2ccccc2NC3=O)C[C@H](C)O1
InChIInChI=1S/C19H19ClN2O5S/c1-11-9-22(10-12(2)26-11)28(24,25)18-7-13-17(8-14(18)20)27-16-6-4-3-5-15(16)21-19(13)23/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)/t11-,12-/m0/s1
InChIKeyVOOUMEBGIGJMCN-RYUDHWBXSA-N
XLogP3.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

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Related Compounds

9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95054402
9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 50812409
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
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
2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 6987912
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanol
CID 104961448
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812308
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 95054405) is 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is C[C@H]1CN(S(=O)(=O)c2cc3c(cc2Cl)Oc2ccccc2NC3=O)C[C@H](C)O1.
What is the InChIKey of 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is VOOUMEBGIGJMCN-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-11-9-22(10-12(2)26-11)28(24,25)18-7-13-17(8-14(18)20)27-16-6-4-3-5-15(16)21-19(13)23/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)/t11-,12-/m0/s1.
What are the key properties of 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 422.89 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 95054405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).