6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one

C14H18N2O2 — CID 115099559

IUPAC6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
SMILESCN1CC2(CCCC2)C(=O)Nc2c(O)cccc21
InChIInChI=1S/C14H18N2O2/c1-16-9-14(7-2-3-8-14)13(18)15-12-10(16)5-4-6-11(12)17/h4-6,17H,2-3,7-9H2,1H3,(H,15,18)
InChIKeyBOEDVXVHZKPKJS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.34
Rot. Bonds

About 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one

6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one (PubChem CID 115099559) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
PubChem CID115099559
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
SMILESCN1CC2(CCCC2)C(=O)Nc2c(O)cccc21
InChIInChI=1S/C14H18N2O2/c1-16-9-14(7-2-3-8-14)13(18)15-12-10(16)5-4-6-11(12)17/h4-6,17H,2-3,7-9H2,1H3,(H,15,18)
InChIKeyBOEDVXVHZKPKJS-UHFFFAOYSA-N
XLogP2.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid
CID 115099951
6-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099258
1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol
CID 115099795
7-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-2-one
CID 115099669
8-hydroxy-4-propan-2-ylspiro[1H-quinoxaline-3,1'-cyclohexane]-2-one
CID 115098042
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-7-carboxylic acid
CID 115100184
7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115099890
5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100006
6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099256
8-methoxy-4-methylspiro[1,3-dihydroquinoxaline-2,1'-cyclopentane]
CID 84627183
8-hydroxy-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 22509365
1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-one
CID 164582024

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
The IUPAC name of 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one (CID 115099559) is 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one.
What is the SMILES notation for 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
The canonical SMILES for 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one is CN1CC2(CCCC2)C(=O)Nc2c(O)cccc21.
What is the InChIKey of 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
The InChIKey is BOEDVXVHZKPKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16-9-14(7-2-3-8-14)13(18)15-12-10(16)5-4-6-11(12)17/h4-6,17H,2-3,7-9H2,1H3,(H,15,18).
What are the key properties of 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.34, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one is sourced from PubChem (CID 115099559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).