N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide

C33H34FN3O9 — CID 54699282

About N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide

N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide (PubChem CID 54699282) has the molecular formula C33H34FN3O9 and a molecular weight of 635.65 g/mol. Its IUPAC name is N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide
• PubChem CID: 54699282
• Molecular Formula: C33H34FN3O9
• Molecular Weight: 635.65 g/mol
• Exact Mass: 635.23
• IUPAC Name: N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)C5CCCO5)cc(-c5ccc(F)cc5)c4CC3CC12
• InChI: InChI=1S/C33H34FN3O9/c1-37(2)25-20-12-15-10-19-18(14-5-7-17(34)8-6-14)11-16(13-36-32(44)21-4-3-9-46-21)26(38)23(19)27(39)22(15)29(41)33(20,45)30(42)24(28(25)40)31(35)43/h5-8,11,15,20-21,25,38-39,42,45H,3-4,9-10,12-13H2,1-2H3,(H2,35,43)(H,36,44)
• InChIKey: FBMIFDBCXCIPNQ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide?

The IUPAC name of N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide (CID 54699282) is N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide?

The canonical SMILES for N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)C5CCCO5)cc(-c5ccc(F)cc5)c4CC3CC12.

What is the InChIKey of N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide?

The InChIKey is FBMIFDBCXCIPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O9/c1-37(2)25-20-12-15-10-19-18(14-5-7-17(34)8-6-14)11-16(13-36-32(44)21-4-3-9-46-21)26(38)23(19)27(39)22(15)29(41)33(20,45)30(42)24(28(25)40)31(35)43/h5-8,11,15,20-21,25,38-39,42,45H,3-4,9-10,12-13H2,1-2H3,(H2,35,43)(H,36,44).

What are the key properties of N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide?

N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide has a molecular weight of 635.65 g/mol, XLogP of 1.57, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 54699282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).