(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H34FN3O7 — CID 147568453

About (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 147568453) has the molecular formula C27H34FN3O7 and a molecular weight of 531.58 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 147568453
• Molecular Formula: C27H34FN3O7
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.24
• IUPAC Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCCF)c(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C27H34FN3O7/c1-30(2)16-11-12(7-5-6-8-28)21(32)18-14(16)9-13-10-15-20(31(3)4)23(34)19(26(29)37)25(36)27(15,38)24(35)17(13)22(18)33/h11,13,15,20,32-33,36,38H,5-10H2,1-4H3,(H2,29,37)/t13-,15-,20+,27-/m0/s1
• InChIKey: HTLCZWPOEAZVHK-CWDIYJINSA-N
• XLogP: 1.32
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 147568453) is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCCCF)c(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HTLCZWPOEAZVHK-CWDIYJINSA-N. The full InChI is InChI=1S/C27H34FN3O7/c1-30(2)16-11-12(7-5-6-8-28)21(32)18-14(16)9-13-10-15-20(31(3)4)23(34)19(26(29)37)25(36)27(15,38)24(35)17(13)22(18)33/h11,13,15,20,32-33,36,38H,5-10H2,1-4H3,(H2,29,37)/t13-,15-,20+,27-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 1.32, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 147568453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).