7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C26H21F3N6O2 — CID 167314304

IUPAC7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1nc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2o1
InChIInChI=1S/C26H21F3N6O2/c1-15-31-21-4-3-5-22(23(21)37-15)35-8-6-17-18(20-13-33(2)32-24(20)26(27,28)29)10-16(11-19(17)25(35)36)12-34-9-7-30-14-34/h3-5,7,9-11,13-14H,6,8,12H2,1-2H3
InChIKeyKSRVWYZEQVZPCQ-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.00
Rot. Bonds4

About 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314304) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314304
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1nc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2o1
InChIInChI=1S/C26H21F3N6O2/c1-15-31-21-4-3-5-22(23(21)37-15)35-8-6-17-18(20-13-33(2)32-24(20)26(27,28)29)10-16(11-19(17)25(35)36)12-34-9-7-30-14-34/h3-5,7,9-11,13-14H,6,8,12H2,1-2H3
InChIKeyKSRVWYZEQVZPCQ-UHFFFAOYSA-N
XLogP5.00
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314304) is 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1nc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2o1.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is KSRVWYZEQVZPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-15-31-21-4-3-5-22(23(21)37-15)35-8-6-17-18(20-13-33(2)32-24(20)26(27,28)29)10-16(11-19(17)25(35)36)12-34-9-7-30-14-34/h3-5,7,9-11,13-14H,6,8,12H2,1-2H3.
What are the key properties of 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 506.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).