7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

C22H21FN6O2 — CID 71270300

IUPAC7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)CNC(c1ccccc1)C2c1ncnn1CCCO
InChIInChI=1S/C22H21FN6O2/c23-15-9-14-11-24-19(13-5-2-1-3-6-13)18(21-25-12-26-29(21)7-4-8-30)20-17(14)16(10-15)22(31)28-27-20/h1-3,5-6,9-10,12,18-19,24,30H,4,7-8,11H2,(H,28,31)
InChIKeyANIHQHJJNLAKRN-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.01
Rot. Bonds5

About 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (PubChem CID 71270300) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.

Molecular Properties

Compound Name7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
PubChem CID71270300
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)CNC(c1ccccc1)C2c1ncnn1CCCO
InChIInChI=1S/C22H21FN6O2/c23-15-9-14-11-24-19(13-5-2-1-3-6-13)18(21-25-12-26-29(21)7-4-8-30)20-17(14)16(10-15)22(31)28-27-20/h1-3,5-6,9-10,12,18-19,24,30H,4,7-8,11H2,(H,28,31)
InChIKeyANIHQHJJNLAKRN-UHFFFAOYSA-N
XLogP2.01
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one 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 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The IUPAC name of 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (CID 71270300) is 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.
What is the SMILES notation for 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The canonical SMILES for 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is O=c1[nH]nc2c3c(cc(F)cc13)CNC(c1ccccc1)C2c1ncnn1CCCO.
What is the InChIKey of 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The InChIKey is ANIHQHJJNLAKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c23-15-9-14-11-24-19(13-5-2-1-3-6-13)18(21-25-12-26-29(21)7-4-8-30)20-17(14)16(10-15)22(31)28-27-20/h1-3,5-6,9-10,12,18-19,24,30H,4,7-8,11H2,(H,28,31).
What are the key properties of 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one has a molecular weight of 420.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is sourced from PubChem (CID 71270300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).