(4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate

C31H33FN4O9 — CID 11763516

About (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate

(4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate (PubChem CID 11763516) has the molecular formula C31H33FN4O9 and a molecular weight of 624.62 g/mol. Its IUPAC name is (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate
• PubChem CID: 11763516
• Molecular Formula: C31H33FN4O9
• Molecular Weight: 624.62 g/mol
• Exact Mass: 624.22
• IUPAC Name: (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate
• SMILES: CN(C)c1cc(CNC(=O)Oc2ccc(F)cc2)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)C1C2=O
• InChI: InChI=1S/C31H33FN4O9/c1-35(2)19-11-14(12-34-30(43)45-16-7-5-15(32)6-8-16)24(37)21-17(19)9-13-10-18-23(36(3)4)26(39)22(29(33)42)28(41)31(18,44)27(40)20(13)25(21)38/h5-8,11,13,18,20,22-23,37,44H,9-10,12H2,1-4H3,(H2,33,42)(H,34,43)/t13-,18-,20?,22?,23-,31-/m0/s1
• InChIKey: WQHDJNBAVZXVFQ-SJOHOYINSA-N
• XLogP: 0.36
• TPSA: 196.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate?

The IUPAC name of (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate (CID 11763516) is (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate.

What is the SMILES notation for (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate?

The canonical SMILES for (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate is CN(C)c1cc(CNC(=O)Oc2ccc(F)cc2)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)C1C2=O.

What is the InChIKey of (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate?

The InChIKey is WQHDJNBAVZXVFQ-SJOHOYINSA-N. The full InChI is InChI=1S/C31H33FN4O9/c1-35(2)19-11-14(12-34-30(43)45-16-7-5-15(32)6-8-16)24(37)21-17(19)9-13-10-18-23(36(3)4)26(39)22(29(33)42)28(41)31(18,44)27(40)20(13)25(21)38/h5-8,11,13,18,20,22-23,37,44H,9-10,12H2,1-4H3,(H2,33,42)(H,34,43)/t13-,18-,20?,22?,23-,31-/m0/s1.

What are the key properties of (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate?

(4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate has a molecular weight of 624.62 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 11763516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).