(4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H32FN3O7 — CID 123331104

About (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123331104) has the molecular formula C26H32FN3O7 and a molecular weight of 517.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123331104
• Molecular Formula: C26H32FN3O7
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(CC)Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C26H32FN3O7/c1-5-30(6-2)10-12-9-15(31)17-13(19(12)27)7-11-8-14-20(29(3)4)22(33)18(25(28)36)24(35)26(14,37)23(34)16(11)21(17)32/h9,11,14,16,18,20,31,37H,5-8,10H2,1-4H3,(H2,28,36)/t11-,14-,16?,18?,20-,26-/m0/s1
• InChIKey: IFHUIAYWKCLQAC-HOYMOHPHSA-N
• XLogP: -0.15
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123331104) is (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(CC)Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is IFHUIAYWKCLQAC-HOYMOHPHSA-N. The full InChI is InChI=1S/C26H32FN3O7/c1-5-30(6-2)10-12-9-15(31)17-13(19(12)27)7-11-8-14-20(29(3)4)22(33)18(25(28)36)24(35)26(14,37)23(34)16(11)21(17)32/h9,11,14,16,18,20,31,37H,5-8,10H2,1-4H3,(H2,28,36)/t11-,14-,16?,18?,20-,26-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 517.55 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123331104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).