(E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

C37H47FN4O5 — CID 24860636

About (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24860636) has the molecular formula C37H47FN4O5 and a molecular weight of 646.80 g/mol. Its IUPAC name is (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 24860636
• Molecular Formula: C37H47FN4O5
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.35
• IUPAC Name: (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(NC(=O)NCCCCN(C)C)ccc1-2
• InChI: InChI=1S/C37H47FN4O5/c1-23(2)35-32(17-15-28(43)21-29(44)22-33(45)46)34(24-10-12-26(38)13-11-24)31-9-7-8-25-20-27(14-16-30(25)36(31)41-35)40-37(47)39-18-5-6-19-42(3)4/h10-17,20,23,28-29,43-44H,5-9,18-19,21-22H2,1-4H3,(H,45,46)(H2,39,40,47)/b17-15+/t28-,29-/m1/s1
• InChIKey: KFXOLOKHXZQNHJ-AQXRZTRLSA-N
• XLogP: 6.23
• TPSA: 135.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24860636) is (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(NC(=O)NCCCCN(C)C)ccc1-2.

What is the InChIKey of (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is KFXOLOKHXZQNHJ-AQXRZTRLSA-N. The full InChI is InChI=1S/C37H47FN4O5/c1-23(2)35-32(17-15-28(43)21-29(44)22-33(45)46)34(24-10-12-26(38)13-11-24)31-9-7-8-25-20-27(14-16-30(25)36(31)41-35)40-37(47)39-18-5-6-19-42(3)4/h10-17,20,23,28-29,43-44H,5-9,18-19,21-22H2,1-4H3,(H,45,46)(H2,39,40,47)/b17-15+/t28-,29-/m1/s1.

What are the key properties of (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

(E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 646.80 g/mol, XLogP of 6.23, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[13-[4-(dimethylamino)butylcarbamoylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24860636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).