(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C32H36FN5O8 — CID 90768897

About (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 90768897) has the molecular formula C32H36FN5O8 and a molecular weight of 637.67 g/mol. Its IUPAC name is (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 90768897
• Molecular Formula: C32H36FN5O8
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.25
• IUPAC Name: (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)Nc2cccc(F)c2)c(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C32H36FN5O8/c1-30-12-16-18(37(3)4)11-17(36-29(45)35-15-9-7-8-14(33)10-15)22(39)19(16)23(40)21(30)27(43)32(46)26(42)20(28(34)44)24(41)25(38(5)6)31(32,2)13-30/h7-11,20-21,25,39,46H,12-13H2,1-6H3,(H2,34,44)(H2,35,36,45)/t20?,21?,25-,30+,31+,32-/m1/s1
• InChIKey: BWHJOTDMXTWZCX-WYOCVVSJSA-N
• XLogP: 1.50
• TPSA: 199.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 90768897) is (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2cccc(F)c2)c(O)c2c1C[C@@]1(C)C[C@@]3(C)[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,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is BWHJOTDMXTWZCX-WYOCVVSJSA-N. The full InChI is InChI=1S/C32H36FN5O8/c1-30-12-16-18(37(3)4)11-17(36-29(45)35-15-9-7-8-14(33)10-15)22(39)19(16)23(40)21(30)27(43)32(46)26(42)20(28(34)44)24(41)25(38(5)6)31(32,2)13-30/h7-11,20-21,25,39,46H,12-13H2,1-6H3,(H2,34,44)(H2,35,36,45)/t20?,21?,25-,30+,31+,32-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 637.67 g/mol, XLogP of 1.50, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 90768897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).