8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C31H35FN8O2 — CID 122686624

IUPAC8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H35FN8O2/c1-37-12-14-39(15-13-37)26-9-8-23-27-25(18-21(19-33-27)29-31(41-3)35-36-38(29)2)40(30(23)34-26)28(20-10-16-42-17-11-20)22-6-4-5-7-24(22)32/h4-9,18-20,28H,10-17H2,1-3H3
InChIKeyAEHWGCOBWWOKNT-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.30
Rot. Bonds6

About 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686624) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686624
Molecular FormulaC31H35FN8O2
Molecular Weight570.67 g/mol
Exact Mass570.29
IUPAC Name8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H35FN8O2/c1-37-12-14-39(15-13-37)26-9-8-23-27-25(18-21(19-33-27)29-31(41-3)35-36-38(29)2)40(30(23)34-26)28(20-10-16-42-17-11-20)22-6-4-5-7-24(22)32/h4-9,18-20,28H,10-17H2,1-3H3
InChIKeyAEHWGCOBWWOKNT-UHFFFAOYSA-N
XLogP4.30
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 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 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686624) is 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is AEHWGCOBWWOKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-37-12-14-39(15-13-37)26-9-8-23-27-25(18-21(19-33-27)29-31(41-3)35-36-38(29)2)40(30(23)34-26)28(20-10-16-42-17-11-20)22-6-4-5-7-24(22)32/h4-9,18-20,28H,10-17H2,1-3H3.
What are the key properties of 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 570.67 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).