(6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide

C20H20FN3O7 — CID 54729385

About (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide

(6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 54729385) has the molecular formula C20H20FN3O7 and a molecular weight of 433.39 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 54729385
• Molecular Formula: C20H20FN3O7
• Molecular Weight: 433.39 g/mol
• Exact Mass: 433.13
• IUPAC Name: (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cnc(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C20H20FN3O7/c1-24(2)13-8-4-6-3-7-11(9(25)5-23-18(7)21)14(26)10(6)16(28)20(8,31)17(29)12(15(13)27)19(22)30/h5-6,8,13,25-26,29,31H,3-4H2,1-2H3,(H2,22,30)/t6-,8-,13-,20-/m0/s1
• InChIKey: PIZDOHOXOYNMQC-YYFXRHHDSA-N
• XLogP: -0.50
• TPSA: 174.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The IUPAC name of (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 54729385) is (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

What is the SMILES notation for (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The canonical SMILES for (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cnc(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The InChIKey is PIZDOHOXOYNMQC-YYFXRHHDSA-N. The full InChI is InChI=1S/C20H20FN3O7/c1-24(2)13-8-4-6-3-7-11(9(25)5-23-18(7)21)14(26)10(6)16(28)20(8,31)17(29)12(15(13)27)19(22)30/h5-6,8,13,25-26,29,31H,3-4H2,1-2H3,(H2,22,30)/t6-,8-,13-,20-/m0/s1.

What are the key properties of (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

(6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 433.39 g/mol, XLogP of -0.50, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 54729385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).