(4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane

C28H36FN3O7 — CID 159763919

About (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane

(4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane (PubChem CID 159763919) has the molecular formula C28H36FN3O7 and a molecular weight of 545.61 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane
• PubChem CID: 159763919
• Molecular Formula: C28H36FN3O7
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.25
• IUPAC Name: (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane
• SMILES: CF.CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNC5CCCC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H33N3O7.CH3F/c1-30(2)21-16-10-13-9-15-12(11-29-14-5-3-4-6-14)7-8-17(31)19(15)22(32)18(13)24(34)27(16,37)25(35)20(23(21)33)26(28)36;1-2/h7-8,13-14,16,21,29,31-32,35,37H,3-6,9-11H2,1-2H3,(H2,28,36);1H3/t13-,16-,21?,27-;/m0./s1
• InChIKey: HKKRXCTYRLTQBY-RCNUGWCPSA-N
• XLogP: 1.58
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
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 (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane?

The IUPAC name of (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane (CID 159763919) is (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane.

What is the SMILES notation for (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane?

The canonical SMILES for (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane is CF.CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNC5CCCC5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane?

The InChIKey is HKKRXCTYRLTQBY-RCNUGWCPSA-N. The full InChI is InChI=1S/C27H33N3O7.CH3F/c1-30(2)21-16-10-13-9-15-12(11-29-14-5-3-4-6-14)7-8-17(31)19(15)22(32)18(13)24(34)27(16,37)25(35)20(23(21)33)26(28)36;1-2/h7-8,13-14,16,21,29,31-32,35,37H,3-6,9-11H2,1-2H3,(H2,28,36);1H3/t13-,16-,21?,27-;/m0./s1.

What are the key properties of (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane?

(4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane has a molecular weight of 545.61 g/mol, XLogP of 1.58, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-[(cyclopentylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;fluoromethane is sourced from PubChem (CID 159763919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).