N'-ethyl-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

C32H39FN8O2 — CID 122686640

IUPACN'-ethyl-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
SMILESCCN(CCN(C)C)c1ccc2c3ncc(-c4c(OC)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C32H39FN8O2/c1-6-40(16-15-38(2)3)27-12-11-24-28-26(19-22(20-34-28)30-32(42-5)36-37-39(30)4)41(31(24)35-27)29(21-13-17-43-18-14-21)23-9-7-8-10-25(23)33/h7-12,19-21,29H,6,13-18H2,1-5H3/t29-/m0/s1
InChIKeyHIOKVUGRWCOCLE-LJAQVGFWSA-N
MW586.72 g/mol
LogP4.93
Rot. Bonds10

About N'-ethyl-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'-ethyl-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 122686640) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is N'-ethyl-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'-ethyl-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 CID122686640
Molecular FormulaC32H39FN8O2
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC NameN'-ethyl-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
SMILESCCN(CCN(C)C)c1ccc2c3ncc(-c4c(OC)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C32H39FN8O2/c1-6-40(16-15-38(2)3)27-12-11-24-28-26(19-22(20-34-28)30-32(42-5)36-37-39(30)4)41(31(24)35-27)29(21-13-17-43-18-14-21)23-9-7-8-10-25(23)33/h7-12,19-21,29H,6,13-18H2,1-5H3/t29-/m0/s1
InChIKeyHIOKVUGRWCOCLE-LJAQVGFWSA-N
XLogP4.93
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N'-ethyl-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'-ethyl-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'-ethyl-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 122686640) is N'-ethyl-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'-ethyl-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'-ethyl-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 CCN(CCN(C)C)c1ccc2c3ncc(-c4c(OC)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2n1.
What is the InChIKey of N'-ethyl-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 HIOKVUGRWCOCLE-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39FN8O2/c1-6-40(16-15-38(2)3)27-12-11-24-28-26(19-22(20-34-28)30-32(42-5)36-37-39(30)4)41(31(24)35-27)29(21-13-17-43-18-14-21)23-9-7-8-10-25(23)33/h7-12,19-21,29H,6,13-18H2,1-5H3/t29-/m0/s1.
What are the key properties of N'-ethyl-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'-ethyl-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 586.72 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-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 122686640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).