12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C17H20F3N5O — CID 58081595

IUPAC12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C1(C(F)(F)F)CC1)=N2
InChIInChI=1S/C17H20F3N5O/c1-3-4-5-8-24-13-11(14(26)25-10(2)22-23-15(24)25)9-12(21-13)16(6-7-16)17(18,19)20/h3-9H2,1-2H3
InChIKeyYIZNJHSOSQRMKP-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.36
Rot. Bonds5

About 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081595) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081595
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C1(C(F)(F)F)CC1)=N2
InChIInChI=1S/C17H20F3N5O/c1-3-4-5-8-24-13-11(14(26)25-10(2)22-23-15(24)25)9-12(21-13)16(6-7-16)17(18,19)20/h3-9H2,1-2H3
InChIKeyYIZNJHSOSQRMKP-UHFFFAOYSA-N
XLogP3.36
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-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-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081595) is 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C1(C(F)(F)F)CC1)=N2.
What is the InChIKey of 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is YIZNJHSOSQRMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-3-4-5-8-24-13-11(14(26)25-10(2)22-23-15(24)25)9-12(21-13)16(6-7-16)17(18,19)20/h3-9H2,1-2H3.
What are the key properties of 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 367.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-pentyl-5-[1-(trifluoromethyl)cyclopropyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).