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

C33H41FN4O3 — CID 89099554

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

(E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal (PubChem CID 89099554) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is (E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal
• PubChem CID: 89099554
• Molecular Formula: C33H41FN4O3
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.32
• IUPAC Name: (E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC=O)CCCc1nc(NCCN(C)C)ccc1-2
• InChI: InChI=1S/C33H41FN4O3/c1-21(2)32-28(13-12-24(40)20-25(41)16-19-39)31(22-8-10-23(34)11-9-22)27-6-5-7-29-26(33(27)37-32)14-15-30(36-29)35-17-18-38(3)4/h8-15,19,21,24-25,40-41H,5-7,16-18,20H2,1-4H3,(H,35,36)/b13-12+/t24-,25+/m1/s1
• InChIKey: QOMWSNKUQCSCNZ-QMQMXIOFSA-N
• XLogP: 5.25
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal (CID 89099554) is (E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal.

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

The canonical SMILES for (E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC=O)CCCc1nc(NCCN(C)C)ccc1-2.

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

The InChIKey is QOMWSNKUQCSCNZ-QMQMXIOFSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-21(2)32-28(13-12-24(40)20-25(41)16-19-39)31(22-8-10-23(34)11-9-22)27-6-5-7-29-26(33(27)37-32)14-15-30(36-29)35-17-18-38(3)4/h8-15,19,21,24-25,40-41H,5-7,16-18,20H2,1-4H3,(H,35,36)/b13-12+/t24-,25+/m1/s1.

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

(E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal has a molecular weight of 560.71 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[13-[2-(dimethylamino)ethylamino]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enal is sourced from PubChem (CID 89099554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).