7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one

C13H15ClN2O — CID 112741175

IUPAC7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
SMILESCc1c(Cl)ccc2c1NCC1(CCC1)C(=O)N2
InChIInChI=1S/C13H15ClN2O/c1-8-9(14)3-4-10-11(8)15-7-13(5-2-6-13)12(17)16-10/h3-4,15H,2,5-7H2,1H3,(H,16,17)
InChIKeyGEHCLISOZRYYKR-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.18
Rot. Bonds

About 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one

7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one (PubChem CID 112741175) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
PubChem CID112741175
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
SMILESCc1c(Cl)ccc2c1NCC1(CCC1)C(=O)N2
InChIInChI=1S/C13H15ClN2O/c1-8-9(14)3-4-10-11(8)15-7-13(5-2-6-13)12(17)16-10/h3-4,15H,2,5-7H2,1H3,(H,16,17)
InChIKeyGEHCLISOZRYYKR-UHFFFAOYSA-N
XLogP3.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099256
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
CID 113316845
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
CID 115473961
3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 84623087
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160
6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099069
9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one
CID 115444966
6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 82008505

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
The IUPAC name of 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one (CID 112741175) is 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one.
What is the SMILES notation for 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
The canonical SMILES for 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one is Cc1c(Cl)ccc2c1NCC1(CCC1)C(=O)N2.
What is the InChIKey of 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
The InChIKey is GEHCLISOZRYYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-8-9(14)3-4-10-11(8)15-7-13(5-2-6-13)12(17)16-10/h3-4,15H,2,5-7H2,1H3,(H,16,17).
What are the key properties of 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one has a molecular weight of 250.73 g/mol, XLogP of 3.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one is sourced from PubChem (CID 112741175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).