(6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide

C28H22FN3O7 — CID 146657184

About (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide

(6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide (PubChem CID 146657184) has the molecular formula C28H22FN3O7 and a molecular weight of 531.50 g/mol. Its IUPAC name is (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

• Compound Name: (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
• PubChem CID: 146657184
• Molecular Formula: C28H22FN3O7
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.14
• IUPAC Name: (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@H]2[C@H](N)C1=O
• InChI: InChI=1S/C28H22FN3O7/c29-12-5-3-10(4-6-12)16-13-8-11-2-1-7-32-21(11)24(35)17(13)22(33)18-14(16)9-15-20(30)23(34)19(27(31)38)26(37)28(15,39)25(18)36/h1-8,14-16,20,33,35,37,39H,9,30H2,(H2,31,38)/t14-,15+,16+,20+,28+/m1/s1
• InChIKey: CZTSGPYHDDEOEK-DZQUNTCHSA-N
• XLogP: 1.64
• TPSA: 197.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

The IUPAC name of (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide (CID 146657184) is (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide.

What is the SMILES notation for (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

The canonical SMILES for (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@H]2[C@H](N)C1=O.

What is the InChIKey of (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

The InChIKey is CZTSGPYHDDEOEK-DZQUNTCHSA-N. The full InChI is InChI=1S/C28H22FN3O7/c29-12-5-3-10(4-6-12)16-13-8-11-2-1-7-32-21(11)24(35)17(13)22(33)18-14(16)9-15-20(30)23(34)19(27(31)38)26(37)28(15,39)25(18)36/h1-8,14-16,20,33,35,37,39H,9,30H2,(H2,31,38)/t14-,15+,16+,20+,28+/m1/s1.

What are the key properties of (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

(6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 1.64, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aR,7aS,8S,11aR)-8-amino-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 146657184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).