(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H23FN2O7 — CID 146397441

About (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 146397441) has the molecular formula C22H23FN2O7 and a molecular weight of 446.43 g/mol. Its IUPAC name is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 146397441
• Molecular Formula: C22H23FN2O7
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.15
• IUPAC Name: (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCNc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
• InChI: InChI=1S/C22H23FN2O7/c1-2-3-25-12-7-11(23)10-5-8-4-9-6-13(26)16(21(24)31)20(30)22(9,32)19(29)14(8)18(28)15(10)17(12)27/h7-9,25,27-28,30,32H,2-6H2,1H3,(H2,24,31)/t8?,9-,22-/m0/s1
• InChIKey: BSFXMZPMZHMVSP-GUEAXPGISA-N
• XLogP: 1.38
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 146397441) is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCNc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2.

What is the InChIKey of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BSFXMZPMZHMVSP-GUEAXPGISA-N. The full InChI is InChI=1S/C22H23FN2O7/c1-2-3-25-12-7-11(23)10-5-8-4-9-6-13(26)16(21(24)31)20(30)22(9,32)19(29)14(8)18(28)15(10)17(12)27/h7-9,25,27-28,30,32H,2-6H2,1H3,(H2,24,31)/t8?,9-,22-/m0/s1.

What are the key properties of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 146397441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).