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

C27H24F2N2O7 — CID 58647875

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

(4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647875) has the molecular formula C27H24F2N2O7 and a molecular weight of 526.49 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58647875
• Molecular Formula: C27H24F2N2O7
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.16
• IUPAC Name: (4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccc(F)c(F)c2)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/C27H24F2N2O7/c1-31(2)17-9-13(10-3-4-15(28)16(29)7-10)22(33)20-14(17)6-11-5-12-8-18(32)21(26(30)37)25(36)27(12,38)24(35)19(11)23(20)34/h3-4,7,9,11-12,33-34,36,38H,5-6,8H2,1-2H3,(H2,30,37)/t11-,12+,27+/m1/s1
• InChIKey: MONFSYDKYCQOOA-NZYNRKLISA-N
• XLogP: 2.44
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	2.44
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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647875) is (4aS,5aR,12aR)-9-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccc(F)c(F)c2)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-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MONFSYDKYCQOOA-NZYNRKLISA-N. The full InChI is InChI=1S/C27H24F2N2O7/c1-31(2)17-9-13(10-3-4-15(28)16(29)7-10)22(33)20-14(17)6-11-5-12-8-18(32)21(26(30)37)25(36)27(12,38)24(35)19(11)23(20)34/h3-4,7,9,11-12,33-34,36,38H,5-6,8H2,1-2H3,(H2,30,37)/t11-,12+,27+/m1/s1.

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

(4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 2.44, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).