1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol

C12H14F2N2O — CID 129180721

IUPAC1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol
SMILESCc1cc2[nH]n(CC3(O)CCC3)c2c(F)c1F
InChIInChI=1S/C12H14F2N2O/c1-7-5-8-11(10(14)9(7)13)16(15-8)6-12(17)3-2-4-12/h5,15,17H,2-4,6H2,1H3
InChIKeyLEOBAUIUHPXKLQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.47
Rot. Bonds2

About 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol

1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol (PubChem CID 129180721) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol
PubChem CID129180721
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol
SMILESCc1cc2[nH]n(CC3(O)CCC3)c2c(F)c1F
InChIInChI=1S/C12H14F2N2O/c1-7-5-8-11(10(14)9(7)13)16(15-8)6-12(17)3-2-4-12/h5,15,17H,2-4,6H2,1H3
InChIKeyLEOBAUIUHPXKLQ-UHFFFAOYSA-N
XLogP2.47
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol?
The IUPAC name of 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol (CID 129180721) is 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol is Cc1cc2[nH]n(CC3(O)CCC3)c2c(F)c1F.
What is the InChIKey of 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol?
The InChIKey is LEOBAUIUHPXKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-7-5-8-11(10(14)9(7)13)16(15-8)6-12(17)3-2-4-12/h5,15,17H,2-4,6H2,1H3.
What are the key properties of 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol?
1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol has a molecular weight of 240.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol is sourced from PubChem (CID 129180721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).