(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H29FN4O8 — CID 123860412

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123860412) has the molecular formula C25H29FN4O8 and a molecular weight of 532.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123860412
• Molecular Formula: C25H29FN4O8
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.20
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CNC(=O)N(C)Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C25H29FN4O8/c1-28-24(37)30(4)8-10-7-13(31)15-11(17(10)26)5-9-6-12-18(29(2)3)20(33)16(23(27)36)22(35)25(12,38)21(34)14(9)19(15)32/h7,9,12,14,16,18,31,38H,5-6,8H2,1-4H3,(H2,27,36)(H,28,37)/t9-,12-,14?,16?,18-,25-/m0/s1
• InChIKey: SFHXFCGBHDLCRD-KEDAGMJUSA-N
• XLogP: -1.22
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123860412) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNC(=O)N(C)Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is SFHXFCGBHDLCRD-KEDAGMJUSA-N. The full InChI is InChI=1S/C25H29FN4O8/c1-28-24(37)30(4)8-10-7-13(31)15-11(17(10)26)5-9-6-12-18(29(2)3)20(33)16(23(27)36)22(35)25(12,38)21(34)14(9)19(15)32/h7,9,12,14,16,18,31,38H,5-6,8H2,1-4H3,(H2,27,36)(H,28,37)/t9-,12-,14?,16?,18-,25-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 532.53 g/mol, XLogP of -1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123860412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).