(4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H37FN4O7 — CID 126663644

About (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126663644) has the molecular formula C33H37FN4O7 and a molecular weight of 620.68 g/mol. Its IUPAC name is (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126663644
• Molecular Formula: C33H37FN4O7
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.26
• IUPAC Name: (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1cc(CN(C)CC(N)=O)c(F)c2c1C(=O)C1=C(Oc3ccccc3)[C@]3(C)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C33H37FN4O7/c1-33-20(27(37(2)3)29(41)25(30(33)42)32(36)43)12-16-11-19-24(28(40)23(16)31(33)45-18-9-7-6-8-10-18)21(44-5)13-17(26(19)34)14-38(4)15-22(35)39/h6-10,13,16,20,27,42H,11-12,14-15H2,1-5H3,(H2,35,39)(H2,36,43)/t16-,20-,27-,33-/m0/s1
• InChIKey: VWTIDYCNPWVRNZ-HKIYBJRSSA-N
• XLogP: 2.28
• TPSA: 165.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126663644) is (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1cc(CN(C)CC(N)=O)c(F)c2c1C(=O)C1=C(Oc3ccccc3)[C@]3(C)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is VWTIDYCNPWVRNZ-HKIYBJRSSA-N. The full InChI is InChI=1S/C33H37FN4O7/c1-33-20(27(37(2)3)29(41)25(30(33)42)32(36)43)12-16-11-19-24(28(40)23(16)31(33)45-18-9-7-6-8-10-18)21(44-5)13-17(26(19)34)14-38(4)15-22(35)39/h6-10,13,16,20,27,42H,11-12,14-15H2,1-5H3,(H2,35,39)(H2,36,43)/t16-,20-,27-,33-/m0/s1.

What are the key properties of (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 620.68 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aR,12aS)-8-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-(dimethylamino)-7-fluoro-1-hydroxy-10-methoxy-12a-methyl-3,11-dioxo-12-phenoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126663644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).