(4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H28F2N2O7 — CID 158908312

About (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158908312) has the molecular formula C25H28F2N2O7 and a molecular weight of 506.50 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158908312
• Molecular Formula: C25H28F2N2O7
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19
• IUPAC Name: (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCC(F)F)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/C25H28F2N2O7/c1-29(2)14-8-10(4-3-5-16(26)27)20(31)18-13(14)7-11-6-12-9-15(30)19(24(28)35)23(34)25(12,36)22(33)17(11)21(18)32/h8,11-12,16,31-32,34,36H,3-7,9H2,1-2H3,(H2,28,35)/t11-,12+,25+/m1/s1
• InChIKey: AQWKHBVGRYMLOQ-FIRCGALFSA-N
• XLogP: 2.08
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158908312) is (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-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)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCCC(F)F)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)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AQWKHBVGRYMLOQ-FIRCGALFSA-N. The full InChI is InChI=1S/C25H28F2N2O7/c1-29(2)14-8-10(4-3-5-16(26)27)20(31)18-13(14)7-11-6-12-9-15(30)19(24(28)35)23(34)25(12,36)22(33)17(11)21(18)32/h8,11-12,16,31-32,34,36H,3-7,9H2,1-2H3,(H2,28,35)/t11-,12+,25+/m1/s1.

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

(4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 2.08, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158908312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).