N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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

C30H35FN8O2 — CID 122686537

IUPACN'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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(OC)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C30H35FN8O2/c1-32-13-14-37(2)25-10-9-22-26-24(17-20(18-33-26)28-30(40-4)35-36-38(28)3)39(29(22)34-25)27(19-11-15-41-16-12-19)21-7-5-6-8-23(21)31/h5-10,17-19,27,32H,11-16H2,1-4H3/t27-/m0/s1
InChIKeyMUWBVGSANAKPLK-MHZLTWQESA-N
MW558.66 g/mol
LogP4.20
Rot. Bonds9

About N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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 122686537) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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 CID122686537
Molecular FormulaC30H35FN8O2
Molecular Weight558.66 g/mol
Exact Mass558.29
IUPAC NameN'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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(OC)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C30H35FN8O2/c1-32-13-14-37(2)25-10-9-22-26-24(17-20(18-33-26)28-30(40-4)35-36-38(28)3)39(29(22)34-25)27(19-11-15-41-16-12-19)21-7-5-6-8-23(21)31/h5-10,17-19,27,32H,11-16H2,1-4H3/t27-/m0/s1
InChIKeyMUWBVGSANAKPLK-MHZLTWQESA-N
XLogP4.20
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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 122686537) is N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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(OC)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1.
What is the InChIKey of N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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 MUWBVGSANAKPLK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-32-13-14-37(2)25-10-9-22-26-24(17-20(18-33-26)28-30(40-4)35-36-38(28)3)39(29(22)34-25)27(19-11-15-41-16-12-19)21-7-5-6-8-23(21)31/h5-10,17-19,27,32H,11-16H2,1-4H3/t27-/m0/s1.
What are the key properties of N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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 558.66 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-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 122686537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).