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

C13H18ClFN2O — CID 129180557

IUPAC3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cn1[nH]c2cc(C)c(F)c(Cl)c21
InChIInChI=1S/C13H18ClFN2O/c1-4-13(18,5-2)7-17-12-9(16-17)6-8(3)11(15)10(12)14/h6,16,18H,4-5,7H2,1-3H3
InChIKeyFLMYYMRIWSZQRM-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.62
Rot. Bonds4

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

3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol (PubChem CID 129180557) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol
PubChem CID129180557
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cn1[nH]c2cc(C)c(F)c(Cl)c21
InChIInChI=1S/C13H18ClFN2O/c1-4-13(18,5-2)7-17-12-9(16-17)6-8(3)11(15)10(12)14/h6,16,18H,4-5,7H2,1-3H3
InChIKeyFLMYYMRIWSZQRM-UHFFFAOYSA-N
XLogP3.62
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol?
The IUPAC name of 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol (CID 129180557) is 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol is CCC(O)(CC)Cn1[nH]c2cc(C)c(F)c(Cl)c21.
What is the InChIKey of 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol?
The InChIKey is FLMYYMRIWSZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-4-13(18,5-2)7-17-12-9(16-17)6-8(3)11(15)10(12)14/h6,16,18H,4-5,7H2,1-3H3.
What are the key properties of 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol?
3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol has a molecular weight of 272.75 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol is sourced from PubChem (CID 129180557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).