(4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H34FN3O7 — CID 123205566

About (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123205566) has the molecular formula C29H34FN3O7 and a molecular weight of 555.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123205566
• Molecular Formula: C29H34FN3O7
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.24
• IUPAC Name: (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN[C@@H]5CC6CCC5C6)c(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C29H34FN3O7/c1-33(2)23-16-8-13-7-15-20(18(34)9-14(22(15)30)10-32-17-6-11-3-4-12(17)5-11)24(35)19(13)26(37)29(16,40)27(38)21(25(23)36)28(31)39/h9,11-13,16-17,19,21,23,32,34,40H,3-8,10H2,1-2H3,(H2,31,39)/t11?,12?,13-,16-,17+,19?,21?,23-,29-/m0/s1
• InChIKey: HTXJIVBFQZZKIY-MGXKGURGSA-N
• XLogP: 0.28
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	0.28
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)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123205566) is (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN[C@@H]5CC6CCC5C6)c(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HTXJIVBFQZZKIY-MGXKGURGSA-N. The full InChI is InChI=1S/C29H34FN3O7/c1-33(2)23-16-8-13-7-15-20(18(34)9-14(22(15)30)10-32-17-6-11-3-4-12(17)5-11)24(35)19(13)26(37)29(16,40)27(38)21(25(23)36)28(31)39/h9,11-13,16-17,19,21,23,32,34,40H,3-8,10H2,1-2H3,(H2,31,39)/t11?,12?,13-,16-,17+,19?,21?,23-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123205566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).