4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H31FN4O6 — CID 90993122

About 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90993122) has the molecular formula C26H31FN4O6 and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90993122
• Molecular Formula: C26H31FN4O6
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(F)c(CN5CCC5C)cc(O)c4C(=O)C3C(=O)C12O
• InChI: InChI=1S/C26H31FN4O6/c1-10-4-5-31(10)9-12-8-15(32)17-13(19(12)27)6-11-7-14-20(30(2)3)22(34)18(25(29)36)23(28)26(14,37)24(35)16(11)21(17)33/h8,10-11,14,16,18,20,28,32,37H,4-7,9H2,1-3H3,(H2,29,36)/b28-23+
• InChIKey: NJNPLGBWKGNFCX-WEMUOSSPSA-N
• XLogP: 0.05
• TPSA: 165.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90993122) is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(F)c(CN5CCC5C)cc(O)c4C(=O)C3C(=O)C12O.

What is the InChIKey of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NJNPLGBWKGNFCX-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H31FN4O6/c1-10-4-5-31(10)9-12-8-15(32)17-13(19(12)27)6-11-7-14-20(30(2)3)22(34)18(25(29)36)23(28)26(14,37)24(35)16(11)21(17)33/h8,10-11,14,16,18,20,28,32,37H,4-7,9H2,1-3H3,(H2,29,36)/b28-23+.

What are the key properties of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90993122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).