spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol

C12H16N2O — CID 115099268

IUPACspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
SMILESOc1cccc2c1NCC1(CCC1)CN2
InChIInChI=1S/C12H16N2O/c15-10-4-1-3-9-11(10)14-8-12(7-13-9)5-2-6-12/h1,3-4,13-15H,2,5-8H2
InChIKeyBWMJUTCTXXBMFD-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.40
Rot. Bonds

About spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol

spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol (PubChem CID 115099268) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol.

Molecular Properties

Compound Namespiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
PubChem CID115099268
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Namespiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
SMILESOc1cccc2c1NCC1(CCC1)CN2
InChIInChI=1S/C12H16N2O/c15-10-4-1-3-9-11(10)14-8-12(7-13-9)5-2-6-12/h1,3-4,13-15H,2,5-8H2
InChIKeyBWMJUTCTXXBMFD-UHFFFAOYSA-N
XLogP2.40
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099256
6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115554372
spiro[3,4-dihydro-1H-quinoxaline-2,1'-cyclopropane]-5-ol
CID 115096997
6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
CID 113393267
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol
CID 115099795
6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434710
6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098425
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol
CID 115097342
9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]
CID 115099212
spiro[1,2,4,5-tetrahydropyrido[3,4-b][1,4]diazepine-3,1'-cyclobutane]
CID 115447300

Frequently Asked Questions

What is the IUPAC name of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol?
The IUPAC name of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol (CID 115099268) is spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol.
What is the SMILES notation for spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol?
The canonical SMILES for spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol is Oc1cccc2c1NCC1(CCC1)CN2.
What is the InChIKey of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol?
The InChIKey is BWMJUTCTXXBMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c15-10-4-1-3-9-11(10)14-8-12(7-13-9)5-2-6-12/h1,3-4,13-15H,2,5-8H2.
What are the key properties of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol?
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol has a molecular weight of 204.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol is sourced from PubChem (CID 115099268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).