7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one

C25H22FN7O — CID 175372636

IUPAC7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one
SMILESCC(C)n1cnnc1-c1cccc(-n2cc3cc(-n4cnc(C5CC5)c4)ccc3c(F)c2=O)n1
InChIInChI=1S/C25H22FN7O/c1-15(2)33-14-28-30-24(33)20-4-3-5-22(29-20)32-11-17-10-18(8-9-19(17)23(26)25(32)34)31-12-21(27-13-31)16-6-7-16/h3-5,8-16H,6-7H2,1-2H3
InChIKeyCFCMJPLDTXLDQQ-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.43
Rot. Bonds5

About 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one

7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one (PubChem CID 175372636) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one.

Molecular Properties

Compound Name7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one
PubChem CID175372636
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one
SMILESCC(C)n1cnnc1-c1cccc(-n2cc3cc(-n4cnc(C5CC5)c4)ccc3c(F)c2=O)n1
InChIInChI=1S/C25H22FN7O/c1-15(2)33-14-28-30-24(33)20-4-3-5-22(29-20)32-11-17-10-18(8-9-19(17)23(26)25(32)34)31-12-21(27-13-31)16-6-7-16/h3-5,8-16H,6-7H2,1-2H3
InChIKeyCFCMJPLDTXLDQQ-UHFFFAOYSA-N
XLogP4.43
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one?
The IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one (CID 175372636) is 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one.
What is the SMILES notation for 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one?
The canonical SMILES for 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one is CC(C)n1cnnc1-c1cccc(-n2cc3cc(-n4cnc(C5CC5)c4)ccc3c(F)c2=O)n1.
What is the InChIKey of 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one?
The InChIKey is CFCMJPLDTXLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-15(2)33-14-28-30-24(33)20-4-3-5-22(29-20)32-11-17-10-18(8-9-19(17)23(26)25(32)34)31-12-21(27-13-31)16-6-7-16/h3-5,8-16H,6-7H2,1-2H3.
What are the key properties of 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one?
7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one has a molecular weight of 455.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-3-one is sourced from PubChem (CID 175372636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).