9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C23H28ClFN4O7 — CID 67602756

About 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 67602756) has the molecular formula C23H28ClFN4O7 and a molecular weight of 526.95 g/mol. Its IUPAC name is 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• PubChem CID: 67602756
• Molecular Formula: C23H28ClFN4O7
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.16
• IUPAC Name: 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• SMILES: CN(C)c1c(F)c(N)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.Cl
• InChI: InChI=1S/C23H27FN4O7.ClH/c1-27(2)15-8-5-7-6-9-16(28(3)4)19(31)12(22(26)34)21(33)23(9,35)20(32)10(7)17(29)11(8)18(30)14(25)13(15)24;/h7,9,16,29-30,33,35H,5-6,25H2,1-4H3,(H2,26,34);1H
• InChIKey: HZNWFFJZGLTZKA-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 190.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The IUPAC name of 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 67602756) is 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

What is the SMILES notation for 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The canonical SMILES for 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CN(C)c1c(F)c(N)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.Cl.

What is the InChIKey of 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The InChIKey is HZNWFFJZGLTZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O7.ClH/c1-27(2)15-8-5-7-6-9-16(28(3)4)19(31)12(22(26)34)21(33)23(9,35)20(32)10(7)17(29)11(8)18(30)14(25)13(15)24;/h7,9,16,29-30,33,35H,5-6,25H2,1-4H3,(H2,26,34);1H.

What are the key properties of 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 526.95 g/mol, XLogP of 0.17, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 67602756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).