8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

C23H26FN7O — CID 89414595

IUPAC8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESCCn1ncnc1C1C2=CNC(=O)C=C3C2=C(CNN3F)CC1c1ccc(CNC)cc1
InChIInChI=1S/C23H26FN7O/c1-3-30-23(27-13-29-30)22-17(15-6-4-14(5-7-15)10-25-2)8-16-11-28-31(24)19-9-20(32)26-12-18(22)21(16)19/h4-7,9,12-13,17,22,25,28H,3,8,10-11H2,1-2H3,(H,26,32)
InChIKeyNZIVNTIJJKEPJC-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.19
Rot. Bonds5

About 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (PubChem CID 89414595) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.

Molecular Properties

Compound Name8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
PubChem CID89414595
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESCCn1ncnc1C1C2=CNC(=O)C=C3C2=C(CNN3F)CC1c1ccc(CNC)cc1
InChIInChI=1S/C23H26FN7O/c1-3-30-23(27-13-29-30)22-17(15-6-4-14(5-7-15)10-25-2)8-16-11-28-31(24)19-9-20(32)26-12-18(22)21(16)19/h4-7,9,12-13,17,22,25,28H,3,8,10-11H2,1-2H3,(H,26,32)
InChIKeyNZIVNTIJJKEPJC-UHFFFAOYSA-N
XLogP2.19
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one with MolForge

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

Launch Full Analysis

Related Compounds

CID 71270063
CID 71270063
CID 71270295
CID 71270295
CID 71270296
CID 71270296
CID 71270305
CID 71270305
CID 71270385
CID 71270385
CID 71270405
CID 71270405
CID 71270557
CID 71270557
CID 71270559
CID 71270559
CID 71276340
CID 71276340
CID 71276349
CID 71276349
CID 86677096
CID 86677096
CID 89414394
CID 89414394

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The IUPAC name of 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (CID 89414595) is 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.
What is the SMILES notation for 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The canonical SMILES for 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is CCn1ncnc1C1C2=CNC(=O)C=C3C2=C(CNN3F)CC1c1ccc(CNC)cc1.
What is the InChIKey of 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The InChIKey is NZIVNTIJJKEPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-3-30-23(27-13-29-30)22-17(15-6-4-14(5-7-15)10-25-2)8-16-11-28-31(24)19-9-20(32)26-12-18(22)21(16)19/h4-7,9,12-13,17,22,25,28H,3,8,10-11H2,1-2H3,(H,26,32).
What are the key properties of 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one has a molecular weight of 435.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is sourced from PubChem (CID 89414595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).