3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol

C33H27FN6O — CID 44555781

IUPAC3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol
SMILESNC1(c2ccc(-c3nc4ccc5nnc(-c6ccccc6F)n5c4nc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C33H27FN6O/c34-25-9-5-4-8-24(25)30-39-38-27-17-16-26-31(40(27)30)37-29(20-6-2-1-3-7-20)28(36-26)21-10-12-22(13-11-21)32(35)18-33(41,19-32)23-14-15-23/h1-13,16-17,23,41H,14-15,18-19,35H2
InChIKeyMSWLXBHBWPEHLI-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.90
Rot. Bonds5

About 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol

3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol (PubChem CID 44555781) has the molecular formula C33H27FN6O and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol
PubChem CID44555781
Molecular FormulaC33H27FN6O
Molecular Weight542.62 g/mol
Exact Mass542.22
IUPAC Name3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol
SMILESNC1(c2ccc(-c3nc4ccc5nnc(-c6ccccc6F)n5c4nc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C33H27FN6O/c34-25-9-5-4-8-24(25)30-39-38-27-17-16-26-31(40(27)30)37-29(20-6-2-1-3-7-20)28(36-26)21-10-12-22(13-11-21)32(35)18-33(41,19-32)23-14-15-23/h1-13,16-17,23,41H,14-15,18-19,35H2
InChIKeyMSWLXBHBWPEHLI-UHFFFAOYSA-N
XLogP5.90
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol (CID 44555781) is 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol is NC1(c2ccc(-c3nc4ccc5nnc(-c6ccccc6F)n5c4nc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.
What is the InChIKey of 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol?
The InChIKey is MSWLXBHBWPEHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O/c34-25-9-5-4-8-24(25)30-39-38-27-17-16-26-31(40(27)30)37-29(20-6-2-1-3-7-20)28(36-26)21-10-12-22(13-11-21)32(35)18-33(41,19-32)23-14-15-23/h1-13,16-17,23,41H,14-15,18-19,35H2.
What are the key properties of 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol?
3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol has a molecular weight of 542.62 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 44555781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).