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

C31H34FN3O8 — CID 91104737

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

(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91104737) has the molecular formula C31H34FN3O8 and a molecular weight of 595.62 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91104737
• Molecular Formula: C31H34FN3O8
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.23
• IUPAC Name: (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C31H34FN3O8/c1-35(2)25-19-12-15-11-18-16(17-10-14(13-34-9-8-32)4-7-21(17)43-3)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(33)41/h4-7,10,15,19,22,24-25,34,36,42H,8-9,11-13H2,1-3H3,(H2,33,41)/t15-,19-,22?,24?,25?,31-/m0/s1
• InChIKey: BFQHCDIIZDNEHM-FWBZUIPKSA-N
• XLogP: 0.60
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91104737) is (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

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

The InChIKey is BFQHCDIIZDNEHM-FWBZUIPKSA-N. The full InChI is InChI=1S/C31H34FN3O8/c1-35(2)25-19-12-15-11-18-16(17-10-14(13-34-9-8-32)4-7-21(17)43-3)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(33)41/h4-7,10,15,19,22,24-25,34,36,42H,8-9,11-13H2,1-3H3,(H2,33,41)/t15-,19-,22?,24?,25?,31-/m0/s1.

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

(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91104737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).