9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C22H25N3O5S — CID 53097027

IUPAC9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C22H25N3O5S/c26-22-16-14-21(31(27,28)25-8-4-1-5-9-25)18(24-10-12-29-13-11-24)15-20(16)30-19-7-3-2-6-17(19)23-22/h2-3,6-7,14-15H,1,4-5,8-13H2,(H,23,26)
InChIKeyDEPMFSWYNJKWDL-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.06
Rot. Bonds3

About 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097027) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097027
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C22H25N3O5S/c26-22-16-14-21(31(27,28)25-8-4-1-5-9-25)18(24-10-12-29-13-11-24)15-20(16)30-19-7-3-2-6-17(19)23-22/h2-3,6-7,14-15H,1,4-5,8-13H2,(H,23,26)
InChIKeyDEPMFSWYNJKWDL-UHFFFAOYSA-N
XLogP3.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097013
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-(benzylamino)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097042
9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097026
9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 50812409
ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate
CID 53097255
9-chloro-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95054405
9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097160
2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097365
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243

Frequently Asked Questions

What is the IUPAC name of 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097027) is 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccccc2Oc2cc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)cc21.
What is the InChIKey of 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is DEPMFSWYNJKWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-22-16-14-21(31(27,28)25-8-4-1-5-9-25)18(24-10-12-29-13-11-24)15-20(16)30-19-7-3-2-6-17(19)23-22/h2-3,6-7,14-15H,1,4-5,8-13H2,(H,23,26).
What are the key properties of 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 443.53 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).