N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine

C30H36FN9O2 — CID 138403662

IUPACN'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1cc2c(c(OC)n1)c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C30H36FN9O2/c1-18-28(39(4)37-36-18)20-15-23-27(34-17-20)25-22(16-24(35-30(25)41-5)38(3)12-11-32-2)40(23)29(19-8-13-42-14-9-19)26-21(31)7-6-10-33-26/h6-7,10,15-17,19,29,32H,8-9,11-14H2,1-5H3/t29-/m0/s1
InChIKeyDYMDNAXRRHZVNZ-LJAQVGFWSA-N
MW573.68 g/mol
LogP3.90
Rot. Bonds9

About N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine

N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 138403662) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine
PubChem CID138403662
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC NameN'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1cc2c(c(OC)n1)c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C30H36FN9O2/c1-18-28(39(4)37-36-18)20-15-23-27(34-17-20)25-22(16-24(35-30(25)41-5)38(3)12-11-32-2)40(23)29(19-8-13-42-14-9-19)26-21(31)7-6-10-33-26/h6-7,10,15-17,19,29,32H,8-9,11-14H2,1-5H3/t29-/m0/s1
InChIKeyDYMDNAXRRHZVNZ-LJAQVGFWSA-N
XLogP3.90
TPSA108.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine (CID 138403662) is N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)c1cc2c(c(OC)n1)c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1.
What is the InChIKey of N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is DYMDNAXRRHZVNZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H36FN9O2/c1-18-28(39(4)37-36-18)20-15-23-27(34-17-20)25-22(16-24(35-30(25)41-5)38(3)12-11-32-2)40(23)29(19-8-13-42-14-9-19)26-21(31)7-6-10-33-26/h6-7,10,15-17,19,29,32H,8-9,11-14H2,1-5H3/t29-/m0/s1.
What are the key properties of N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 573.68 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 138403662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).