(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H30FN3O7 — CID 123895927

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123895927) has the molecular formula C25H30FN3O7 and a molecular weight of 503.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-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)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123895927
• Molecular Formula: C25H30FN3O7
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: Cc1c(O)c2c(c(F)c1CN(C)C)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/C25H30FN3O7/c1-9-12(8-28(2)3)17(26)11-6-10-7-13-18(29(4)5)21(32)16(24(27)35)23(34)25(13,36)22(33)14(10)20(31)15(11)19(9)30/h10,13-14,16,18,30,36H,6-8H2,1-5H3,(H2,27,35)/t10-,13-,14?,16?,18-,25-/m0/s1
• InChIKey: RXEZUCGMWJJDTG-DOYZAHGQSA-N
• XLogP: -0.62
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
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)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-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)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123895927) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-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)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-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)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1c(O)c2c(c(F)c1CN(C)C)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)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is RXEZUCGMWJJDTG-DOYZAHGQSA-N. The full InChI is InChI=1S/C25H30FN3O7/c1-9-12(8-28(2)3)17(26)11-6-10-7-13-18(29(4)5)21(32)16(24(27)35)23(34)25(13,36)22(33)14(10)20(31)15(11)19(9)30/h10,13-14,16,18,30,36H,6-8H2,1-5H3,(H2,27,35)/t10-,13-,14?,16?,18-,25-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 503.53 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123895927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).