(E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

C29H30FN5O4 — CID 58992721

About (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 58992721) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 58992721
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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)CCCc1nc(NC#N)ncc1-2
• InChI: InChI=1S/C29H30FN5O4/c1-16(2)27-22(11-10-19(36)12-20(37)13-25(38)39)26(17-6-8-18(30)9-7-17)21-4-3-5-24-23(28(21)35-27)14-32-29(34-24)33-15-31/h6-11,14,16,19-20,36-37H,3-5,12-13H2,1-2H3,(H,38,39)(H,32,33,34)/b11-10+/t19-,20-/m1/s1
• InChIKey: XBPRUNQPTLMBTC-ANMDKAQQSA-N
• XLogP: 4.45
• TPSA: 152.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 58992721) is (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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)CCCc1nc(NC#N)ncc1-2.

What is the InChIKey of (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is XBPRUNQPTLMBTC-ANMDKAQQSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-16(2)27-22(11-10-19(36)12-20(37)13-25(38)39)26(17-6-8-18(30)9-7-17)21-4-3-5-24-23(28(21)35-27)14-32-29(34-24)33-15-31/h6-11,14,16,19-20,36-37H,3-5,12-13H2,1-2H3,(H,38,39)(H,32,33,34)/b11-10+/t19-,20-/m1/s1.

What are the key properties of (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?

(E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 531.59 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 58992721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).