(4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H29F2N3O7 — CID 90705340

About (4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90705340) has the molecular formula C29H29F2N3O7 and a molecular weight of 569.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-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)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90705340
• Molecular Formula: C29H29F2N3O7
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.20
• IUPAC Name: (4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccc(F)c(F)c2)c(O)c2c1C[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/C29H29F2N3O7/c1-33(2)18-10-13(11-5-6-16(30)17(31)9-11)23(35)20-14(18)7-12-8-15-22(34(3)4)25(37)21(28(32)40)27(39)29(15,41)26(38)19(12)24(20)36/h5-6,9-10,12,15,19,21-22,35,41H,7-8H2,1-4H3,(H2,32,40)/t12-,15-,19?,21?,22-,29-/m0/s1
• InChIKey: ZTOSTOWGNZWEOB-ZEPXCECVSA-N
• XLogP: 0.88
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	0.88
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)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-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)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90705340) is (4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-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)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-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)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2ccc(F)c(F)c2)c(O)c2c1C[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)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ZTOSTOWGNZWEOB-ZEPXCECVSA-N. The full InChI is InChI=1S/C29H29F2N3O7/c1-33(2)18-10-13(11-5-6-16(30)17(31)9-11)23(35)20-14(18)7-12-8-15-22(34(3)4)25(37)21(28(32)40)27(39)29(15,41)26(38)19(12)24(20)36/h5-6,9-10,12,15,19,21-22,35,41H,7-8H2,1-4H3,(H2,32,40)/t12-,15-,19?,21?,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 569.56 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90705340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).