(3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C25H19Cl2NO4 — CID 172529872

About (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 172529872) has the molecular formula C25H19Cl2NO4 and a molecular weight of 468.34 g/mol. Its IUPAC name is (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 172529872
• Molecular Formula: C25H19Cl2NO4
• Molecular Weight: 468.34 g/mol
• Exact Mass: 467.07
• IUPAC Name: (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2ccc(Cl)c(Cl)c2CN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H19Cl2NO4/c26-21-10-9-14-11-22(24(29)30)28(12-19(14)23(21)27)25(31)32-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-10,20,22H,11-13H2,(H,29,30)/t22-/m0/s1
• InChIKey: IKWQWPDNVROJEM-QFIPXVFZSA-N
• XLogP: 5.75
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.34
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 172529872) is (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(Cl)c(Cl)c2CN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is IKWQWPDNVROJEM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19Cl2NO4/c26-21-10-9-14-11-22(24(29)30)28(12-19(14)23(21)27)25(31)32-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-10,20,22H,11-13H2,(H,29,30)/t22-/m0/s1.

What are the key properties of (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 468.34 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 172529872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).