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

C11H14ClFN2O — CID 129180415

IUPAC1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(Cl)c1F
InChIInChI=1S/C11H14ClFN2O/c1-6-4-7-10(8(12)9(6)13)15(14-7)5-11(2,3)16/h4,14,16H,5H2,1-3H3
InChIKeyRKNQXSJQRLULBV-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.84
Rot. Bonds2

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

1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (PubChem CID 129180415) has the molecular formula C11H14ClFN2O and a molecular weight of 244.70 g/mol. Its IUPAC name is 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
PubChem CID129180415
Molecular FormulaC11H14ClFN2O
Molecular Weight244.70 g/mol
Exact Mass244.08
IUPAC Name1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(Cl)c1F
InChIInChI=1S/C11H14ClFN2O/c1-6-4-7-10(8(12)9(6)13)15(14-7)5-11(2,3)16/h4,14,16H,5H2,1-3H3
InChIKeyRKNQXSJQRLULBV-UHFFFAOYSA-N
XLogP2.84
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-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-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (CID 129180415) is 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol is Cc1cc2[nH]n(CC(C)(C)O)c2c(Cl)c1F.
What is the InChIKey of 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The InChIKey is RKNQXSJQRLULBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O/c1-6-4-7-10(8(12)9(6)13)15(14-7)5-11(2,3)16/h4,14,16H,5H2,1-3H3.
What are the key properties of 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol has a molecular weight of 244.70 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 129180415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).