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

C24H27F2N3O8 — CID 54741545

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

(4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741545) has the molecular formula C24H27F2N3O8 and a molecular weight of 523.49 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54741545
• Molecular Formula: C24H27F2N3O8
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.18
• IUPAC Name: (4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNOCC(F)F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C24H27F2N3O8/c1-29(2)18-12-6-10-5-11-9(7-28-37-8-14(25)26)3-4-13(30)16(11)19(31)15(10)21(33)24(12,36)22(34)17(20(18)32)23(27)35/h3-4,10,12,14,18,28,30-31,34,36H,5-8H2,1-2H3,(H2,27,35)/t10-,12-,18-,24-/m0/s1
• InChIKey: BIGYBNRJVJINLI-LRSHKJBPSA-N
• XLogP: 0.25
• TPSA: 182.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741545) is (4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

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

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

The InChIKey is BIGYBNRJVJINLI-LRSHKJBPSA-N. The full InChI is InChI=1S/C24H27F2N3O8/c1-29(2)18-12-6-10-5-11-9(7-28-37-8-14(25)26)3-4-13(30)16(11)19(31)15(10)21(33)24(12,36)22(34)17(20(18)32)23(27)35/h3-4,10,12,14,18,28,30-31,34,36H,5-8H2,1-2H3,(H2,27,35)/t10-,12-,18-,24-/m0/s1.

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

(4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 0.25, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-[(2,2-difluoroethoxyamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).