3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol

C34H28FN5O — CID 46939977

About 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol

3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol (PubChem CID 46939977) has the molecular formula C34H28FN5O and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol
• PubChem CID: 46939977
• Molecular Formula: C34H28FN5O
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol
• SMILES: NC1(c2ccc(-c3nc4c(cnc5cc(-c6ccc(F)cc6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
• InChI: InChI=1S/C34H28FN5O/c35-27-14-8-22(9-15-27)29-17-30-37-18-24-16-28(21-4-2-1-3-5-21)31(38-32(24)40(30)39-29)23-6-10-25(11-7-23)33(36)19-34(41,20-33)26-12-13-26/h1-11,14-18,26,41H,12-13,19-20,36H2
• InChIKey: GZKLSJQPQGBVAW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 89.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

The IUPAC name of 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol (CID 46939977) is 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol.

What is the SMILES notation for 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

The canonical SMILES for 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol is NC1(c2ccc(-c3nc4c(cnc5cc(-c6ccc(F)cc6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.

What is the InChIKey of 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

The InChIKey is GZKLSJQPQGBVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN5O/c35-27-14-8-22(9-15-27)29-17-30-37-18-24-16-28(21-4-2-1-3-5-21)31(38-32(24)40(30)39-29)23-6-10-25(11-7-23)33(36)19-34(41,20-33)26-12-13-26/h1-11,14-18,26,41H,12-13,19-20,36H2.

What are the key properties of 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol has a molecular weight of 541.63 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-cyclopropyl-3-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 46939977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).