1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H24ClFN2O3 — CID 46095841

IUPAC1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)Nc1ccccc1C)CC2
InChIInChI=1S/C25H24ClFN2O3/c1-15-7-4-5-10-20(15)28-25(30)29-12-11-16-13-21(31-2)22(32-3)14-17(16)24(29)23-18(26)8-6-9-19(23)27/h4-10,13-14,24H,11-12H2,1-3H3,(H,28,30)
InChIKeyMEHAPIRWNIHXFQ-UHFFFAOYSA-N
MW454.93 g/mol
LogP5.98
Rot. Bonds4

About 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 46095841) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID46095841
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)Nc1ccccc1C)CC2
InChIInChI=1S/C25H24ClFN2O3/c1-15-7-4-5-10-20(15)28-25(30)29-12-11-16-13-21(31-2)22(32-3)14-17(16)24(29)23-18(26)8-6-9-19(23)27/h4-10,13-14,24H,11-12H2,1-3H3,(H,28,30)
InChIKeyMEHAPIRWNIHXFQ-UHFFFAOYSA-N
XLogP5.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 46095841) is 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)Nc1ccccc1C)CC2.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MEHAPIRWNIHXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c1-15-7-4-5-10-20(15)28-25(30)29-12-11-16-13-21(31-2)22(32-3)14-17(16)24(29)23-18(26)8-6-9-19(23)27/h4-10,13-14,24H,11-12H2,1-3H3,(H,28,30).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 454.93 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 46095841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).