N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

C30H31FN4O3 — CID 146482138

IUPACN-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn3c(C)cnc3c2[nH]1
InChIInChI=1S/C30H31FN4O3/c1-7-32-29(36)24-13-22-23(15-35-18(4)14-33-28(35)26(22)34-24)21-12-19(30(5,6)37)8-9-25(21)38-27-16(2)10-20(31)11-17(27)3/h8-15,34,37H,7H2,1-6H3,(H,32,36)
InChIKeyWIOZIEINXKPRIK-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.32
Rot. Bonds6

About N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (PubChem CID 146482138) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.

Molecular Properties

Compound NameN-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
PubChem CID146482138
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC NameN-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn3c(C)cnc3c2[nH]1
InChIInChI=1S/C30H31FN4O3/c1-7-32-29(36)24-13-22-23(15-35-18(4)14-33-28(35)26(22)34-24)21-12-19(30(5,6)37)8-9-25(21)38-27-16(2)10-20(31)11-17(27)3/h8-15,34,37H,7H2,1-6H3,(H,32,36)
InChIKeyWIOZIEINXKPRIK-UHFFFAOYSA-N
XLogP6.32
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The IUPAC name of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (CID 146482138) is N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.
What is the SMILES notation for N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The canonical SMILES for N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn3c(C)cnc3c2[nH]1.
What is the InChIKey of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The InChIKey is WIOZIEINXKPRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-7-32-29(36)24-13-22-23(15-35-18(4)14-33-28(35)26(22)34-24)21-12-19(30(5,6)37)8-9-25(21)38-27-16(2)10-20(31)11-17(27)3/h8-15,34,37H,7H2,1-6H3,(H,32,36).
What are the key properties of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,6,12-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is sourced from PubChem (CID 146482138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).