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

C30H30FN5O4 — CID 146482155

IUPAC8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NC3COC3)cc12
InChIInChI=1S/C30H30FN5O4/c1-15-8-19(31)9-16(2)27(15)40-25-7-6-18(30(4,5)38)10-21(25)23-12-36-17(3)34-35-28(36)26-22(23)11-24(33-26)29(37)32-20-13-39-14-20/h6-12,20,33,38H,13-14H2,1-5H3,(H,32,37)
InChIKeyYFLAZZNTWRAANU-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.09
Rot. Bonds6

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

8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (PubChem CID 146482155) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.

Molecular Properties

Compound Name8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
PubChem CID146482155
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC Name8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NC3COC3)cc12
InChIInChI=1S/C30H30FN5O4/c1-15-8-19(31)9-16(2)27(15)40-25-7-6-18(30(4,5)38)10-21(25)23-12-36-17(3)34-35-28(36)26-22(23)11-24(33-26)29(37)32-20-13-39-14-20/h6-12,20,33,38H,13-14H2,1-5H3,(H,32,37)
InChIKeyYFLAZZNTWRAANU-UHFFFAOYSA-N
XLogP5.09
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The IUPAC name of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (CID 146482155) is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.
What is the SMILES notation for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The canonical SMILES for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NC3COC3)cc12.
What is the InChIKey of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The InChIKey is YFLAZZNTWRAANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-15-8-19(31)9-16(2)27(15)40-25-7-6-18(30(4,5)38)10-21(25)23-12-36-17(3)34-35-28(36)26-22(23)11-24(33-26)29(37)32-20-13-39-14-20/h6-12,20,33,38H,13-14H2,1-5H3,(H,32,37).
What are the key properties of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(oxetan-3-yl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is sourced from PubChem (CID 146482155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).