(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C28H25ClFNO5 — CID 139511254

About (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511254) has the molecular formula C28H25ClFNO5 and a molecular weight of 509.96 g/mol. Its IUPAC name is (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 139511254
• Molecular Formula: C28H25ClFNO5
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.14
• IUPAC Name: (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: CC(C)(C)c1ccc(N2C(=O)c3ccc(F)cc3[C@@H](C(=O)O)[C@@H]2c2ccc3c(c2)OCCO3)cc1Cl
• InChI: InChI=1S/C28H25ClFNO5/c1-28(2,3)20-8-6-17(14-21(20)29)31-25(15-4-9-22-23(12-15)36-11-10-35-22)24(27(33)34)19-13-16(30)5-7-18(19)26(31)32/h4-9,12-14,24-25H,10-11H2,1-3H3,(H,33,34)/t24-,25+/m1/s1
• InChIKey: ZRKRCRLPXDWZEB-RPBOFIJWSA-N
• XLogP: 6.12
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511254) is (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)(C)c1ccc(N2C(=O)c3ccc(F)cc3[C@@H](C(=O)O)[C@@H]2c2ccc3c(c2)OCCO3)cc1Cl.

What is the InChIKey of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is ZRKRCRLPXDWZEB-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H25ClFNO5/c1-28(2,3)20-8-6-17(14-21(20)29)31-25(15-4-9-22-23(12-15)36-11-10-35-22)24(27(33)34)19-13-16(30)5-7-18(19)26(31)32/h4-9,12-14,24-25H,10-11H2,1-3H3,(H,33,34)/t24-,25+/m1/s1.

What are the key properties of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 509.96 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).