N'-[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'-dimethylethane-1,2-diamine

C30H35FN8O — CID 122686598

IUPACN'-[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'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C30H35FN8O/c1-19-28(38(4)36-35-19)21-17-25-27(33-18-21)23-9-10-26(37(3)14-13-32-2)34-30(23)39(25)29(20-11-15-40-16-12-20)22-7-5-6-8-24(22)31/h5-10,17-18,20,29,32H,11-16H2,1-4H3/t29-/m0/s1
InChIKeyINWRSQYJZYOOAB-LJAQVGFWSA-N
MW542.66 g/mol
LogP4.50
Rot. Bonds8

About N'-[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'-dimethylethane-1,2-diamine

N'-[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'-dimethylethane-1,2-diamine (PubChem CID 122686598) has the molecular formula C30H35FN8O and a molecular weight of 542.66 g/mol. Its IUPAC name is N'-[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'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[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'-dimethylethane-1,2-diamine
PubChem CID122686598
Molecular FormulaC30H35FN8O
Molecular Weight542.66 g/mol
Exact Mass542.29
IUPAC NameN'-[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'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C30H35FN8O/c1-19-28(38(4)36-35-19)21-17-25-27(33-18-21)23-9-10-26(37(3)14-13-32-2)34-30(23)39(25)29(20-11-15-40-16-12-20)22-7-5-6-8-24(22)31/h5-10,17-18,20,29,32H,11-16H2,1-4H3/t29-/m0/s1
InChIKeyINWRSQYJZYOOAB-LJAQVGFWSA-N
XLogP4.50
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N'-[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'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[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'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[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'-dimethylethane-1,2-diamine (CID 122686598) is N'-[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'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[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'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[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'-dimethylethane-1,2-diamine is CNCCN(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1.
What is the InChIKey of N'-[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'-dimethylethane-1,2-diamine?
The InChIKey is INWRSQYJZYOOAB-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H35FN8O/c1-19-28(38(4)36-35-19)21-17-25-27(33-18-21)23-9-10-26(37(3)14-13-32-2)34-30(23)39(25)29(20-11-15-40-16-12-20)22-7-5-6-8-24(22)31/h5-10,17-18,20,29,32H,11-16H2,1-4H3/t29-/m0/s1.
What are the key properties of N'-[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'-dimethylethane-1,2-diamine?
N'-[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'-dimethylethane-1,2-diamine has a molecular weight of 542.66 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[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'-dimethylethane-1,2-diamine is sourced from PubChem (CID 122686598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).