6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline

C27H20ClF2N3O — CID 45375873

IUPAC6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2cncc(-c3c(F)cccc3F)c2c1)c1cncn1C
InChIInChI=1S/C27H20ClF2N3O/c1-33-16-32-15-25(33)27(34-2,18-8-10-20(28)11-9-18)19-7-6-17-13-31-14-22(21(17)12-19)26-23(29)4-3-5-24(26)30/h3-16H,1-2H3
InChIKeyNORYEFIWLWVYDJ-UHFFFAOYSA-N
MW475.93 g/mol
LogP6.51
Rot. Bonds5

About 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline

6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline (PubChem CID 45375873) has the molecular formula C27H20ClF2N3O and a molecular weight of 475.93 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline
PubChem CID45375873
Molecular FormulaC27H20ClF2N3O
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2cncc(-c3c(F)cccc3F)c2c1)c1cncn1C
InChIInChI=1S/C27H20ClF2N3O/c1-33-16-32-15-25(33)27(34-2,18-8-10-20(28)11-9-18)19-7-6-17-13-31-14-22(21(17)12-19)26-23(29)4-3-5-24(26)30/h3-16H,1-2H3
InChIKeyNORYEFIWLWVYDJ-UHFFFAOYSA-N
XLogP6.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline?
The IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline (CID 45375873) is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline.
What is the SMILES notation for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline?
The canonical SMILES for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline is COC(c1ccc(Cl)cc1)(c1ccc2cncc(-c3c(F)cccc3F)c2c1)c1cncn1C.
What is the InChIKey of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline?
The InChIKey is NORYEFIWLWVYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N3O/c1-33-16-32-15-25(33)27(34-2,18-8-10-20(28)11-9-18)19-7-6-17-13-31-14-22(21(17)12-19)26-23(29)4-3-5-24(26)30/h3-16H,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline?
6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline has a molecular weight of 475.93 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)isoquinoline is sourced from PubChem (CID 45375873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).