ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate

C26H31N3O6S — CID 53097255

IUPACethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc3c(cc2S(=O)(=O)N2CCCC2)C(=O)Nc2cc(C)ccc2O3)CC1
InChIInChI=1S/C26H31N3O6S/c1-3-34-26(31)18-8-12-28(13-9-18)21-16-23-19(15-24(21)36(32,33)29-10-4-5-11-29)25(30)27-20-14-17(2)6-7-22(20)35-23/h6-7,14-16,18H,3-5,8-13H2,1-2H3,(H,27,30)
InChIKeyFXUZBGYXVRLELU-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.92
Rot. Bonds5

About ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate

ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate (PubChem CID 53097255) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate
PubChem CID53097255
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Nameethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc3c(cc2S(=O)(=O)N2CCCC2)C(=O)Nc2cc(C)ccc2O3)CC1
InChIInChI=1S/C26H31N3O6S/c1-3-34-26(31)18-8-12-28(13-9-18)21-16-23-19(15-24(21)36(32,33)29-10-4-5-11-29)25(30)27-20-14-17(2)6-7-22(20)35-23/h6-7,14-16,18H,3-5,8-13H2,1-2H3,(H,27,30)
InChIKeyFXUZBGYXVRLELU-UHFFFAOYSA-N
XLogP3.92
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341
3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097250
9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097027
9-chloro-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95054402
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097351
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097013
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate (CID 53097255) is ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc3c(cc2S(=O)(=O)N2CCCC2)C(=O)Nc2cc(C)ccc2O3)CC1.
What is the InChIKey of ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate?
The InChIKey is FXUZBGYXVRLELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-3-34-26(31)18-8-12-28(13-9-18)21-16-23-19(15-24(21)36(32,33)29-10-4-5-11-29)25(30)27-20-14-17(2)6-7-22(20)35-23/h6-7,14-16,18H,3-5,8-13H2,1-2H3,(H,27,30).
What are the key properties of ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate?
ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate is sourced from PubChem (CID 53097255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).