7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one

C15H19ClN2O — CID 115099890

IUPAC7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
SMILESCN1CC2(CCCCC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2O/c1-18-10-15(7-3-2-4-8-15)14(19)17-12-6-5-11(16)9-13(12)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyWVQOXYXPONCGCU-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.68
Rot. Bonds

About 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one

7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one (PubChem CID 115099890) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
PubChem CID115099890
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
SMILESCN1CC2(CCCCC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2O/c1-18-10-15(7-3-2-4-8-15)14(19)17-12-6-5-11(16)9-13(12)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyWVQOXYXPONCGCU-UHFFFAOYSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-2-one
CID 115099669
5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100006
6-chloro-4-propan-2-ylspiro[1H-quinoxaline-3,1'-cyclohexane]-2-one
CID 115098186
8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
CID 115099852
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid
CID 115100184
7-chlorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79295398
6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 115099559
3,3,5,7-tetramethyl-1,4-dihydro-1,5-benzodiazepin-2-one
CID 115098560
5-chloro-1-methylspiro[2H-indole-3,1'-cyclopropane]
CID 133063265
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160
7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099346

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
The IUPAC name of 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one (CID 115099890) is 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one.
What is the SMILES notation for 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
The canonical SMILES for 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one is CN1CC2(CCCCC2)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
The InChIKey is WVQOXYXPONCGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-18-10-15(7-3-2-4-8-15)14(19)17-12-6-5-11(16)9-13(12)18/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19).
What are the key properties of 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one has a molecular weight of 278.78 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 115099890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).