7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide

C22H29ClN2O3 — CID 92583794

IUPAC7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
SMILESCC1CCC(NC(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)CC1
InChIInChI=1S/C22H29ClN2O3/c1-14-2-5-17(6-3-14)25-20(26)15-8-10-22(11-9-15)13-24-21(27)18-12-16(23)4-7-19(18)28-22/h4,7,12,14-15,17H,2-3,5-6,8-11,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyISLFVXHTOVSVBR-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.09
Rot. Bonds2

About 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide

7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide (PubChem CID 92583794) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
PubChem CID92583794
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
SMILESCC1CCC(NC(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)CC1
InChIInChI=1S/C22H29ClN2O3/c1-14-2-5-17(6-3-14)25-20(26)15-8-10-22(11-9-15)13-24-21(27)18-12-16(23)4-7-19(18)28-22/h4,7,12,14-15,17H,2-3,5-6,8-11,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyISLFVXHTOVSVBR-UHFFFAOYSA-N
XLogP4.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The IUPAC name of 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide (CID 92583794) is 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide.
What is the SMILES notation for 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The canonical SMILES for 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide is CC1CCC(NC(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)CC1.
What is the InChIKey of 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The InChIKey is ISLFVXHTOVSVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-14-2-5-17(6-3-14)25-20(26)15-8-10-22(11-9-15)13-24-21(27)18-12-16(23)4-7-19(18)28-22/h4,7,12,14-15,17H,2-3,5-6,8-11,13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide has a molecular weight of 404.94 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide is sourced from PubChem (CID 92583794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).