(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H23FN2O7 — CID 138509419

About (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 138509419) has the molecular formula C23H23FN2O7 and a molecular weight of 458.44 g/mol. Its IUPAC name is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-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-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 138509419
• Molecular Formula: C23H23FN2O7
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.15
• IUPAC Name: (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(F)c4CC3C[C@H]2CC1=O
• InChI: InChI=1S/C23H23FN2O7/c24-18-10(12-2-1-3-26-12)7-14(28)16-11(18)5-8-4-9-6-13(27)17(22(25)32)21(31)23(9,33)20(30)15(8)19(16)29/h7-9,12,26,28-29,31,33H,1-6H2,(H2,25,32)/t8?,9-,12?,23-/m0/s1
• InChIKey: GMPUOPXODXOJEZ-HZGCCEGOSA-N
• XLogP: 0.99
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-8-pyrrolidin-2-yl-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-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 138509419) is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-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-8-pyrrolidin-2-yl-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-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(F)c4CC3C[C@H]2CC1=O.

What is the InChIKey of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GMPUOPXODXOJEZ-HZGCCEGOSA-N. The full InChI is InChI=1S/C23H23FN2O7/c24-18-10(12-2-1-3-26-12)7-14(28)16-11(18)5-8-4-9-6-13(27)17(22(25)32)21(31)23(9,33)20(30)15(8)19(16)29/h7-9,12,26,28-29,31,33H,1-6H2,(H2,25,32)/t8?,9-,12?,23-/m0/s1.

What are the key properties of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 0.99, 2 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-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 138509419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).