2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one

C24H23F3N4O3 — CID 155209651

IUPAC2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H23F3N4O3/c1-4-29-21(12-32)28-31(24(29)34)20-10-15-16(9-18(20)25)23(33)30(11-17(15)13(2)3)19-8-6-5-7-14(19)22(26)27/h5-11,13,22,32H,4,12H2,1-3H3
InChIKeyQOLSWSBEDJJWIF-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.05
Rot. Bonds6

About 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one

2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one (PubChem CID 155209651) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
PubChem CID155209651
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H23F3N4O3/c1-4-29-21(12-32)28-31(24(29)34)20-10-15-16(9-18(20)25)23(33)30(11-17(15)13(2)3)19-8-6-5-7-14(19)22(26)27/h5-11,13,22,32H,4,12H2,1-3H3
InChIKeyQOLSWSBEDJJWIF-UHFFFAOYSA-N
XLogP4.05
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one (CID 155209651) is 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=O)c3cc2F)c1=O.
What is the InChIKey of 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
The InChIKey is QOLSWSBEDJJWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-4-29-21(12-32)28-31(24(29)34)20-10-15-16(9-18(20)25)23(33)30(11-17(15)13(2)3)19-8-6-5-7-14(19)22(26)27/h5-11,13,22,32H,4,12H2,1-3H3.
What are the key properties of 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one?
2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one has a molecular weight of 472.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)phenyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).