(4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H29FN4O8 — CID 58627668

About (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627668) has the molecular formula C31H29FN4O8 and a molecular weight of 604.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58627668
• Molecular Formula: C31H29FN4O8
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.20
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNc2nc(-c3ccc(F)cc3)co2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H29FN4O8/c1-36(2)20-9-15(11-34-30-35-19(12-44-30)13-3-5-17(32)6-4-13)25(38)23-18(20)8-14-7-16-10-21(37)24(29(33)42)28(41)31(16,43)27(40)22(14)26(23)39/h3-6,9,12,14,16,38-39,41,43H,7-8,10-11H2,1-2H3,(H2,33,42)(H,34,35)/t14-,16+,31+/m1/s1
• InChIKey: IVCQSZGGZSUJCI-ALJUEJSZSA-N
• XLogP: 2.90
• TPSA: 199.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627668) is (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-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)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNc2nc(-c3ccc(F)cc3)co2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IVCQSZGGZSUJCI-ALJUEJSZSA-N. The full InChI is InChI=1S/C31H29FN4O8/c1-36(2)20-9-15(11-34-30-35-19(12-44-30)13-3-5-17(32)6-4-13)25(38)23-18(20)8-14-7-16-10-21(37)24(29(33)42)28(41)31(16,43)27(40)22(14)26(23)39/h3-6,9,12,14,16,38-39,41,43H,7-8,10-11H2,1-2H3,(H2,33,42)(H,34,35)/t14-,16+,31+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 604.59 g/mol, XLogP of 2.90, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).