[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C19H21ClN2O5 — CID 8655642

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)CCCCC1
InChIInChI=1S/C19H21ClN2O5/c20-14-9-13(10-15-17(14)26-8-4-7-25-15)18(24)27-11-16(23)22-19(12-21)5-2-1-3-6-19/h9-10H,1-8,11H2,(H,22,23)
InChIKeyFPHMJTWLNHQNGM-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.00
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 8655642) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID8655642
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)CCCCC1
InChIInChI=1S/C19H21ClN2O5/c20-14-9-13(10-15-17(14)26-8-4-7-25-15)18(24)27-11-16(23)22-19(12-21)5-2-1-3-6-19/h9-10H,1-8,11H2,(H,22,23)
InChIKeyFPHMJTWLNHQNGM-UHFFFAOYSA-N
XLogP3.00
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate with MolForge

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825548
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55475819
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655306
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655295
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844423
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654925

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 8655642) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is N#CC1(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is FPHMJTWLNHQNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c20-14-9-13(10-15-17(14)26-8-4-7-25-15)18(24)27-11-16(23)22-19(12-21)5-2-1-3-6-19/h9-10H,1-8,11H2,(H,22,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 8655642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).