(3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C38H49F3N2O2 — CID 164923638

About (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

(3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 164923638) has the molecular formula C38H49F3N2O2 and a molecular weight of 622.82 g/mol. Its IUPAC name is (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 164923638
• Molecular Formula: C38H49F3N2O2
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.37
• IUPAC Name: (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(OC3CCCCCNCCCCC3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C38H49F3N2O2/c1-27-21-29-22-31(44-25-28-13-7-4-8-14-28)17-18-33(29)37(43(27)26-38(2,3)41)36-34(39)23-32(24-35(36)40)45-30-15-9-5-11-19-42-20-12-6-10-16-30/h4,7-8,13-14,17-18,22-24,27,30,37,42H,5-6,9-12,15-16,19-21,25-26H2,1-3H3/t27-,37?/m1/s1
• InChIKey: CJKKYAOBPLINGE-YNJTUNHHSA-N
• XLogP: 9.10
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The IUPAC name of (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 164923638) is (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(OC3CCCCCNCCCCC3)cc2F)N1CC(C)(C)F.

What is the InChIKey of (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The InChIKey is CJKKYAOBPLINGE-YNJTUNHHSA-N. The full InChI is InChI=1S/C38H49F3N2O2/c1-27-21-29-22-31(44-25-28-13-7-4-8-14-28)17-18-33(29)37(43(27)26-38(2,3)41)36-34(39)23-32(24-35(36)40)45-30-15-9-5-11-19-42-20-12-6-10-16-30/h4,7-8,13-14,17-18,22-24,27,30,37,42H,5-6,9-12,15-16,19-21,25-26H2,1-3H3/t27-,37?/m1/s1.

What are the key properties of (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

(3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 622.82 g/mol, XLogP of 9.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164923638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).