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

C27H27FN4O7 — CID 123997190

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123997190) has the molecular formula C27H27FN4O7 and a molecular weight of 538.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123997190
• Molecular Formula: C27H27FN4O7
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.19
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-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(CNc5cccnc5)c(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H27FN4O7/c1-32(2)21-15-7-11-6-14-18(16(33)8-12(20(14)28)9-31-13-4-3-5-30-10-13)22(34)17(11)24(36)27(15,39)25(37)19(23(21)35)26(29)38/h3-5,8,10-11,15,17,19,21,31,33,39H,6-7,9H2,1-2H3,(H2,29,38)/t11-,15-,17?,19?,21-,27-/m0/s1
• InChIKey: MDQSQKOAXKUSHJ-KQXXMWGQSA-N
• XLogP: 0.01
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123997190) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-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-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-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(CNc5cccnc5)c(F)c4C[C@H]3C[C@@H]12.

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

The InChIKey is MDQSQKOAXKUSHJ-KQXXMWGQSA-N. The full InChI is InChI=1S/C27H27FN4O7/c1-32(2)21-15-7-11-6-14-18(16(33)8-12(20(14)28)9-31-13-4-3-5-30-10-13)22(34)17(11)24(36)27(15,39)25(37)19(23(21)35)26(29)38/h3-5,8,10-11,15,17,19,21,31,33,39H,6-7,9H2,1-2H3,(H2,29,38)/t11-,15-,17?,19?,21-,27-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-[(pyridin-3-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123997190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).