2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol

C27H26FN3O — CID 122551708

IUPAC2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2C2CC2)CC4F)cc1
InChIInChI=1S/C27H26FN3O/c1-27(2,32)18-11-9-17(10-12-18)22-13-14-23-26(29-22)31-24(15-21(28)25(31)30-23)20-6-4-3-5-19(20)16-7-8-16/h3-6,9-14,16,21,24,32H,7-8,15H2,1-2H3
InChIKeyDCQCGNMFCGZMGL-UHFFFAOYSA-N
MW427.52 g/mol
LogP6.21
Rot. Bonds4

About 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol

2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol (PubChem CID 122551708) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
PubChem CID122551708
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2C2CC2)CC4F)cc1
InChIInChI=1S/C27H26FN3O/c1-27(2,32)18-11-9-17(10-12-18)22-13-14-23-26(29-22)31-24(15-21(28)25(31)30-23)20-6-4-3-5-19(20)16-7-8-16/h3-6,9-14,16,21,24,32H,7-8,15H2,1-2H3
InChIKeyDCQCGNMFCGZMGL-UHFFFAOYSA-N
XLogP6.21
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol (CID 122551708) is 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2C2CC2)CC4F)cc1.
What is the InChIKey of 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The InChIKey is DCQCGNMFCGZMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-27(2,32)18-11-9-17(10-12-18)22-13-14-23-26(29-22)31-24(15-21(28)25(31)30-23)20-6-4-3-5-19(20)16-7-8-16/h3-6,9-14,16,21,24,32H,7-8,15H2,1-2H3.
What are the key properties of 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol has a molecular weight of 427.52 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-cyclopropylphenyl)-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol is sourced from PubChem (CID 122551708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).