(1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H20ClF3N2O3 — CID 92773258

About (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 92773258) has the molecular formula C24H20ClF3N2O3 and a molecular weight of 476.88 g/mol. Its IUPAC name is (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 92773258
• Molecular Formula: C24H20ClF3N2O3
• Molecular Weight: 476.88 g/mol
• Exact Mass: 476.11
• IUPAC Name: (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)Nc1cc(F)ccc1F)CC2
• InChI: InChI=1S/C24H20ClF3N2O3/c1-32-20-10-13-8-9-30(24(31)29-19-11-14(26)6-7-17(19)27)23(15(13)12-21(20)33-2)22-16(25)4-3-5-18(22)28/h3-7,10-12,23H,8-9H2,1-2H3,(H,29,31)/t23-/m0/s1
• InChIKey: CGRHALPYNCYHFR-QHCPKHFHSA-N
• XLogP: 5.95
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.88
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 92773258) is (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)Nc1cc(F)ccc1F)CC2.

What is the InChIKey of (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is CGRHALPYNCYHFR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20ClF3N2O3/c1-32-20-10-13-8-9-30(24(31)29-19-11-14(26)6-7-17(19)27)23(15(13)12-21(20)33-2)22-16(25)4-3-5-18(22)28/h3-7,10-12,23H,8-9H2,1-2H3,(H,29,31)/t23-/m0/s1.

What are the key properties of (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

(1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 476.88 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 92773258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).