12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

C18H25F2N5O2 — CID 118973344

IUPAC12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC(C)CCN1CC(F)(F)Cn2c1nn1c(C3CCOCC3)ncc1c2=O
InChIInChI=1S/C18H25F2N5O2/c1-12(2)3-6-23-10-18(19,20)11-24-16(26)14-9-21-15(25(14)22-17(23)24)13-4-7-27-8-5-13/h9,12-13H,3-8,10-11H2,1-2H3
InChIKeyOPCBZVHRPUGZJR-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.29
Rot. Bonds4

About 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (PubChem CID 118973344) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.

Molecular Properties

Compound Name12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
PubChem CID118973344
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC(C)CCN1CC(F)(F)Cn2c1nn1c(C3CCOCC3)ncc1c2=O
InChIInChI=1S/C18H25F2N5O2/c1-12(2)3-6-23-10-18(19,20)11-24-16(26)14-9-21-15(25(14)22-17(23)24)13-4-7-27-8-5-13/h9,12-13H,3-8,10-11H2,1-2H3
InChIKeyOPCBZVHRPUGZJR-UHFFFAOYSA-N
XLogP2.29
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one 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 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The IUPAC name of 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (CID 118973344) is 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.
What is the SMILES notation for 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The canonical SMILES for 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is CC(C)CCN1CC(F)(F)Cn2c1nn1c(C3CCOCC3)ncc1c2=O.
What is the InChIKey of 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The InChIKey is OPCBZVHRPUGZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c1-12(2)3-6-23-10-18(19,20)11-24-16(26)14-9-21-15(25(14)22-17(23)24)13-4-7-27-8-5-13/h9,12-13H,3-8,10-11H2,1-2H3.
What are the key properties of 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is sourced from PubChem (CID 118973344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).