6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one

C12H14N2O2 — CID 115099069

IUPAC6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
SMILESCOc1cccc2c1NCC1(CC1)C(=O)N2
InChIInChI=1S/C12H14N2O2/c1-16-9-4-2-3-8-10(9)13-7-12(5-6-12)11(15)14-8/h2-4,13H,5-7H2,1H3,(H,14,15)
InChIKeyDLEYOCJYEDZSEI-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.84
Rot. Bonds1

About 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one

6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one (PubChem CID 115099069) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
PubChem CID115099069
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
SMILESCOc1cccc2c1NCC1(CC1)C(=O)N2
InChIInChI=1S/C12H14N2O2/c1-16-9-4-2-3-8-10(9)13-7-12(5-6-12)11(15)14-8/h2-4,13H,5-7H2,1H3,(H,14,15)
InChIKeyDLEYOCJYEDZSEI-UHFFFAOYSA-N
XLogP1.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxyspiro[1,2-dihydroindole-3,1'-cyclopropane]
CID 72698777
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-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 113393579
6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099256
6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
CID 113393267
7-methoxyspiro[1,2-dihydroindole-3,4'-piperidine]
CID 138594581
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099479
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-one
CID 115097204
8-methoxyspiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097235
7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 112741175

Frequently Asked Questions

What is the IUPAC name of 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one?
The IUPAC name of 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one (CID 115099069) is 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one?
The canonical SMILES for 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one is COc1cccc2c1NCC1(CC1)C(=O)N2.
What is the InChIKey of 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one?
The InChIKey is DLEYOCJYEDZSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-9-4-2-3-8-10(9)13-7-12(5-6-12)11(15)14-8/h2-4,13H,5-7H2,1H3,(H,14,15).
What are the key properties of 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one?
6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one has a molecular weight of 218.26 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 115099069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).