(4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H29FN4O7S — CID 91014544

About (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91014544) has the molecular formula C31H29FN4O7S and a molecular weight of 620.66 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91014544
• Molecular Formula: C31H29FN4O7S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.17
• IUPAC Name: (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNc2nc(-c3ccc(F)cc3)cs2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C31H29FN4O7S/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/h3-6,9,12,14,16,22,24,38,43H,7-8,10-11H2,1-2H3,(H2,33,42)(H,34,35)/t14-,16+,22?,24?,31+/m1/s1
• InChIKey: RABIRPONFVDKEU-DBSAKJFLSA-N
• XLogP: 2.27
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91014544) is (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CNc2nc(-c3ccc(F)cc3)cs2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is RABIRPONFVDKEU-DBSAKJFLSA-N. The full InChI is InChI=1S/C31H29FN4O7S/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/h3-6,9,12,14,16,22,24,38,43H,7-8,10-11H2,1-2H3,(H2,33,42)(H,34,35)/t14-,16+,22?,24?,31+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91014544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).