4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide

C33H38FN9O2 — CID 122687154

IUPAC4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C33H38FN9O2/c1-21-30(40(4)38-37-21)23-19-27-29(35-20-23)25-9-10-28(41-13-15-42(16-14-41)33(44)39(2)3)36-32(25)43(27)31(22-11-17-45-18-12-22)24-7-5-6-8-26(24)34/h5-10,19-20,22,31H,11-18H2,1-4H3/t31-/m0/s1
InChIKeyYFTFYKJDVQESNG-HKBQPEDESA-N
MW611.73 g/mol
LogP4.65
Rot. Bonds5

About 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 122687154) has the molecular formula C33H38FN9O2 and a molecular weight of 611.73 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID122687154
Molecular FormulaC33H38FN9O2
Molecular Weight611.73 g/mol
Exact Mass611.31
IUPAC Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C33H38FN9O2/c1-21-30(40(4)38-37-21)23-19-27-29(35-20-23)25-9-10-28(41-13-15-42(16-14-41)33(44)39(2)3)36-32(25)43(27)31(22-11-17-45-18-12-22)24-7-5-6-8-26(24)34/h5-10,19-20,22,31H,11-18H2,1-4H3/t31-/m0/s1
InChIKeyYFTFYKJDVQESNG-HKBQPEDESA-N
XLogP4.65
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.73
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 122687154) is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is YFTFYKJDVQESNG-HKBQPEDESA-N. The full InChI is InChI=1S/C33H38FN9O2/c1-21-30(40(4)38-37-21)23-19-27-29(35-20-23)25-9-10-28(41-13-15-42(16-14-41)33(44)39(2)3)36-32(25)43(27)31(22-11-17-45-18-12-22)24-7-5-6-8-26(24)34/h5-10,19-20,22,31H,11-18H2,1-4H3/t31-/m0/s1.
What are the key properties of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 611.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 122687154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).