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

C29H28FN5O — CID 58034558

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

3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol (PubChem CID 58034558) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol
• PubChem CID: 58034558
• Molecular Formula: C29H28FN5O
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.23
• IUPAC Name: 3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol
• SMILES: CC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
• InChI: InChI=1S/C29H28FN5O/c1-17(2)24-13-25-32-14-19-12-22(21-6-4-5-7-23(21)30)26(33-27(19)35(25)34-24)18-8-10-20(11-9-18)29(31)15-28(3,36)16-29/h4-14,17,36H,15-16,31H2,1-3H3
• InChIKey: BUCCKYBIZBLGEA-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 89.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol (CID 58034558) is 3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol.

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

The canonical SMILES for 3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol is CC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1.

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

The InChIKey is BUCCKYBIZBLGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O/c1-17(2)24-13-25-32-14-19-12-22(21-6-4-5-7-23(21)30)26(33-27(19)35(25)34-24)18-8-10-20(11-9-18)29(31)15-28(3,36)16-29/h4-14,17,36H,15-16,31H2,1-3H3.

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

3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol has a molecular weight of 481.58 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 58034558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).