(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C35H34FN3O7 — CID 10031909

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10031909) has the molecular formula C35H34FN3O7 and a molecular weight of 627.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-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)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10031909
• Molecular Formula: C35H34FN3O7
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.24
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CNCc6cccc(F)c6)cc5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C35H34FN3O7/c1-39(2)29-24-14-20-13-23-22(19-8-6-17(7-9-19)15-38-16-18-4-3-5-21(36)12-18)10-11-25(40)27(23)30(41)26(20)32(43)35(24,46)33(44)28(31(29)42)34(37)45/h3-12,20,24,26,28-29,38,40,46H,13-16H2,1-2H3,(H2,37,45)/t20-,24-,26?,28?,29-,35-/m0/s1
• InChIKey: PXLNLSIHDLPXQK-DULZDPICSA-N
• XLogP: 1.96
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
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)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-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)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10031909) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-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)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-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)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CNCc6cccc(F)c6)cc5)c4C[C@H]3C[C@@H]12.

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

The InChIKey is PXLNLSIHDLPXQK-DULZDPICSA-N. The full InChI is InChI=1S/C35H34FN3O7/c1-39(2)29-24-14-20-13-23-22(19-8-6-17(7-9-19)15-38-16-18-4-3-5-21(36)12-18)10-11-25(40)27(23)30(41)26(20)32(43)35(24,46)33(44)28(31(29)42)34(37)45/h3-12,20,24,26,28-29,38,40,46H,13-16H2,1-2H3,(H2,37,45)/t20-,24-,26?,28?,29-,35-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 627.67 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10031909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).