(1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C31H28ClNO2 — CID 2261190

About (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

(1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 2261190) has the molecular formula C31H28ClNO2 and a molecular weight of 482.02 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 2261190
• Molecular Formula: C31H28ClNO2
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.18
• IUPAC Name: (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)Cc1ccccc1-3)CC2
• InChI: InChI=1S/C31H28ClNO2/c1-34-29-17-22-12-13-33(31(28(22)18-30(29)35-2)23-7-5-8-25(32)16-23)19-20-10-11-27-24(14-20)15-21-6-3-4-9-26(21)27/h3-11,14,16-18,31H,12-13,15,19H2,1-2H3/t31-/m0/s1
• InChIKey: NKPARCVBONESBN-HKBQPEDESA-N
• XLogP: 7.08
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

The IUPAC name of (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 2261190) is (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)Cc1ccccc1-3)CC2.

What is the InChIKey of (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

The InChIKey is NKPARCVBONESBN-HKBQPEDESA-N. The full InChI is InChI=1S/C31H28ClNO2/c1-34-29-17-22-12-13-33(31(28(22)18-30(29)35-2)23-7-5-8-25(32)16-23)19-20-10-11-27-24(14-20)15-21-6-3-4-9-26(21)27/h3-11,14,16-18,31H,12-13,15,19H2,1-2H3/t31-/m0/s1.

What are the key properties of (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

(1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 482.02 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2261190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).