(6aR,10S,10aS,11aR)-3-amino-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

C20H21FN4O7 — CID 54730311

About (6aR,10S,10aS,11aR)-3-amino-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)-3-amino-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 54730311) has the molecular formula C20H21FN4O7 and a molecular weight of 448.41 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-3-amino-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)-3-amino-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: 54730311
• Molecular Formula: C20H21FN4O7
• Molecular Weight: 448.41 g/mol
• Exact Mass: 448.14
• IUPAC Name: (6aR,10S,10aS,11aR)-3-amino-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)c(N)nc(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C20H21FN4O7/c1-25(2)11-7-4-5-3-6-9(14(28)18(22)24-17(6)21)12(26)8(5)15(29)20(7,32)16(30)10(13(11)27)19(23)31/h5,7,11,26,28,30,32H,3-4H2,1-2H3,(H2,22,24)(H2,23,31)/t5-,7-,11-,20-/m0/s1
• InChIKey: XEDNDYWWXGGLCG-NKUNFYDOSA-N
• XLogP: -0.92
• TPSA: 200.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)-3-amino-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)-3-amino-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 54730311) is (6aR,10S,10aS,11aR)-3-amino-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)-3-amino-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)-3-amino-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)c(N)nc(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (6aR,10S,10aS,11aR)-3-amino-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 XEDNDYWWXGGLCG-NKUNFYDOSA-N. The full InChI is InChI=1S/C20H21FN4O7/c1-25(2)11-7-4-5-3-6-9(14(28)18(22)24-17(6)21)12(26)8(5)15(29)20(7,32)16(30)10(13(11)27)19(23)31/h5,7,11,26,28,30,32H,3-4H2,1-2H3,(H2,22,24)(H2,23,31)/t5-,7-,11-,20-/m0/s1.

What are the key properties of (6aR,10S,10aS,11aR)-3-amino-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)-3-amino-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 448.41 g/mol, XLogP of -0.92, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aS,11aR)-3-amino-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 54730311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).