2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one

C24H31FN4O2 — CID 167226191

IUPAC2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
SMILESCCN1CN(c2cc3c(C(C)C)cn(C45CCC(CC4)C5)c(=O)c3cc2F)N=C1CO
InChIInChI=1S/C24H31FN4O2/c1-4-27-14-29(26-22(27)13-30)21-10-17-18(9-20(21)25)23(31)28(12-19(17)15(2)3)24-7-5-16(11-24)6-8-24/h9-10,12,15-16,30H,4-8,11,13-14H2,1-3H3
InChIKeyDRCVXRZXEFRXEC-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.96
Rot. Bonds5

About 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one

2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one (PubChem CID 167226191) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
PubChem CID167226191
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
SMILESCCN1CN(c2cc3c(C(C)C)cn(C45CCC(CC4)C5)c(=O)c3cc2F)N=C1CO
InChIInChI=1S/C24H31FN4O2/c1-4-27-14-29(26-22(27)13-30)21-10-17-18(9-20(21)25)23(31)28(12-19(17)15(2)3)24-7-5-16(11-24)6-8-24/h9-10,12,15-16,30H,4-8,11,13-14H2,1-3H3
InChIKeyDRCVXRZXEFRXEC-UHFFFAOYSA-N
XLogP3.96
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-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 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one (CID 167226191) is 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one is CCN1CN(c2cc3c(C(C)C)cn(C45CCC(CC4)C5)c(=O)c3cc2F)N=C1CO.
What is the InChIKey of 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The InChIKey is DRCVXRZXEFRXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-4-27-14-29(26-22(27)13-30)21-10-17-18(9-20(21)25)23(31)28(12-19(17)15(2)3)24-7-5-16(11-24)6-8-24/h9-10,12,15-16,30H,4-8,11,13-14H2,1-3H3.
What are the key properties of 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one has a molecular weight of 426.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-5-(hydroxymethyl)-3H-1,2,4-triazol-2-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 167226191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).