(4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H23FN4O7 — CID 140505984

About (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505984) has the molecular formula C28H23FN4O7 and a molecular weight of 546.51 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505984
• Molecular Formula: C28H23FN4O7
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.16
• IUPAC Name: (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(Nc5ncc(-c6ccc(F)cc6)[nH]5)c4O)C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C28H23FN4O7/c29-15-4-1-11(2-5-15)17-10-31-27(33-17)32-16-6-3-12-7-13-8-14-9-18(34)21(26(30)39)25(38)28(14,40)24(37)20(13)23(36)19(12)22(16)35/h1-6,10,13-14,35-36,38,40H,7-9H2,(H2,30,39)(H2,31,32,33)/t13-,14-,28-/m0/s1
• InChIKey: MNXKOVIHFBKRPQ-NEDKSNMVSA-N
• XLogP: 2.70
• TPSA: 198.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505984) is (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(Nc5ncc(-c6ccc(F)cc6)[nH]5)c4O)C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MNXKOVIHFBKRPQ-NEDKSNMVSA-N. The full InChI is InChI=1S/C28H23FN4O7/c29-15-4-1-11(2-5-15)17-10-31-27(33-17)32-16-6-3-12-7-13-8-14-9-18(34)21(26(30)39)25(38)28(14,40)24(37)20(13)23(36)19(12)22(16)35/h1-6,10,13-14,35-36,38,40H,7-9H2,(H2,30,39)(H2,31,32,33)/t13-,14-,28-/m0/s1.

What are the key properties of (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).