(6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide

C25H26FN3O7 — CID 90005229

About (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide

(6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide (PubChem CID 90005229) has the molecular formula C25H26FN3O7 and a molecular weight of 499.50 g/mol. Its IUPAC name is (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

• Compound Name: (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
• PubChem CID: 90005229
• Molecular Formula: C25H26FN3O7
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.18
• IUPAC Name: (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
• SMILES: CCCNC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)C2C(O)=C(C(N)=O)C(=O)C[C@@H]2C[C@@H]1C3
• InChI: InChI=1S/C25H26FN3O7/c1-2-3-28-12-7-11-18(26)10-5-8-4-9-6-13(30)17(24(27)35)22(33)15(9)20(31)14(8)21(32)16(10)23(34)19(11)29-25(12)36/h8-9,12,15,28,32-34H,2-7H2,1H3,(H2,27,35)(H,29,36)/t8-,9+,12?,15?/m1/s1
• InChIKey: XQGWNVROEYTNPJ-UCUIHIJHSA-N
• XLogP: 1.31
• TPSA: 179.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?

The IUPAC name of (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide (CID 90005229) is (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide.

What is the SMILES notation for (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?

The canonical SMILES for (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide is CCCNC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)C2C(O)=C(C(N)=O)C(=O)C[C@@H]2C[C@@H]1C3.

What is the InChIKey of (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?

The InChIKey is XQGWNVROEYTNPJ-UCUIHIJHSA-N. The full InChI is InChI=1S/C25H26FN3O7/c1-2-3-28-12-7-11-18(26)10-5-8-4-9-6-13(30)17(24(27)35)22(33)15(9)20(31)14(8)21(32)16(10)23(34)19(11)29-25(12)36/h8-9,12,15,28,32-34H,2-7H2,1H3,(H2,27,35)(H,29,36)/t8-,9+,12?,15?/m1/s1.

What are the key properties of (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?

(6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 1.31, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 90005229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).