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

C12H14ClFN2O — CID 129180715

IUPAC1-[(5-chloro-4-fluoro-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(Cl)c1F
InChIInChI=1S/C12H14ClFN2O/c1-7-5-8-11(9(13)10(7)14)16(15-8)6-12(17)3-2-4-12/h5,15,17H,2-4,6H2,1H3
InChIKeyWOBMCOAKHXGAAL-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.99
Rot. Bonds2

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

1-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol (PubChem CID 129180715) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 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)methyl]cyclobutan-1-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)methyl]cyclobutan-1-ol
PubChem CID129180715
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name1-[(5-chloro-4-fluoro-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(Cl)c1F
InChIInChI=1S/C12H14ClFN2O/c1-7-5-8-11(9(13)10(7)14)16(15-8)6-12(17)3-2-4-12/h5,15,17H,2-4,6H2,1H3
InChIKeyWOBMCOAKHXGAAL-UHFFFAOYSA-N
XLogP2.99
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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)methyl]cyclobutan-1-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)methyl]cyclobutan-1-ol (CID 129180715) is 1-[(5-chloro-4-fluoro-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-[(5-chloro-4-fluoro-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-[(5-chloro-4-fluoro-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(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)methyl]cyclobutan-1-ol?
The InChIKey is WOBMCOAKHXGAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-7-5-8-11(9(13)10(7)14)16(15-8)6-12(17)3-2-4-12/h5,15,17H,2-4,6H2,1H3.
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)methyl]cyclobutan-1-ol?
1-[(5-chloro-4-fluoro-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 256.71 g/mol, XLogP of 2.99, 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)methyl]cyclobutan-1-ol is sourced from PubChem (CID 129180715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).