9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H34F2N4O8 — CID 54681115

About 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54681115) has the molecular formula C31H34F2N4O8 and a molecular weight of 628.63 g/mol. Its IUPAC name is 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54681115
• Molecular Formula: C31H34F2N4O8
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.23
• IUPAC Name: 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NCc2ccc(OC(F)F)cc2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H34F2N4O8/c1-36(2)19-11-18(35-12-13-5-7-15(8-6-13)45-30(32)33)24(38)21-16(19)9-14-10-17-23(37(3)4)26(40)22(29(34)43)28(42)31(17,44)27(41)20(14)25(21)39/h5-8,11,14,17,23,30,35,38-39,42,44H,9-10,12H2,1-4H3,(H2,34,43)
• InChIKey: UQXTVMXKJMGLQF-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 185.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54681115) is 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NCc2ccc(OC(F)F)cc2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is UQXTVMXKJMGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O8/c1-36(2)19-11-18(35-12-13-5-7-15(8-6-13)45-30(32)33)24(38)21-16(19)9-14-10-17-23(37(3)4)26(40)22(29(34)43)28(42)31(17,44)27(41)20(14)25(21)39/h5-8,11,14,17,23,30,35,38-39,42,44H,9-10,12H2,1-4H3,(H2,34,43).

What are the key properties of 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 628.63 g/mol, XLogP of 2.24, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54681115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).