2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol

C25H24F2N4O2 — CID 122550647

IUPAC2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cc1
InChIInChI=1S/C25H24F2N4O2/c1-25(2,32)16-9-7-15(8-10-16)18-11-12-21-29-19-13-14-28-22(23(19)31(21)30-18)17-5-3-4-6-20(17)33-24(26)27/h3-12,22,24,28,32H,13-14H2,1-2H3
InChIKeyPCYTWKMNYMULRW-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol

2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol (PubChem CID 122550647) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
PubChem CID122550647
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cc1
InChIInChI=1S/C25H24F2N4O2/c1-25(2,32)16-9-7-15(8-10-16)18-11-12-21-29-19-13-14-28-22(23(19)31(21)30-18)17-5-3-4-6-20(17)33-24(26)27/h3-12,22,24,28,32H,13-14H2,1-2H3
InChIKeyPCYTWKMNYMULRW-UHFFFAOYSA-N
XLogP4.46
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-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 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol (CID 122550647) is 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cc1.
What is the InChIKey of 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The InChIKey is PCYTWKMNYMULRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-25(2,32)16-9-7-15(8-10-16)18-11-12-21-29-19-13-14-28-22(23(19)31(21)30-18)17-5-3-4-6-20(17)33-24(26)27/h3-12,22,24,28,32H,13-14H2,1-2H3.
What are the key properties of 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol has a molecular weight of 450.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol is sourced from PubChem (CID 122550647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).