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

C16H19F2N5O — CID 58081633

IUPAC5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-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(C1CC1(F)F)=N2
InChIInChI=1S/C16H19F2N5O/c1-3-4-5-6-22-13-10(7-12(19-13)11-8-16(11,17)18)14(24)23-9(2)20-21-15(22)23/h11H,3-8H2,1-2H3
InChIKeyJKYXYJKOQLCSSA-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.67
Rot. Bonds5

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

5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081633) has the molecular formula C16H19F2N5O and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081633
Molecular FormulaC16H19F2N5O
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-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(C1CC1(F)F)=N2
InChIInChI=1S/C16H19F2N5O/c1-3-4-5-6-22-13-10(7-12(19-13)11-8-16(11,17)18)14(24)23-9(2)20-21-15(22)23/h11H,3-8H2,1-2H3
InChIKeyJKYXYJKOQLCSSA-UHFFFAOYSA-N
XLogP2.67
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081633) is 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-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 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-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(C1CC1(F)F)=N2.
What is the InChIKey of 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is JKYXYJKOQLCSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O/c1-3-4-5-6-22-13-10(7-12(19-13)11-8-16(11,17)18)14(24)23-9(2)20-21-15(22)23/h11H,3-8H2,1-2H3.
What are the key properties of 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-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 335.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluorocyclopropyl)-12-methyl-8-pentyl-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 58081633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).