methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate

C32H30FN3O6 — CID 155318220

IUPACmethyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(C)c1c-2c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1OCCO
InChIInChI=1S/C32H30FN3O6/c1-17-29-28(21-8-6-18(30(38)40-5)13-26(21)42-17)22-15-24-19(16-34-36(24)31(39)32(2,3)4)12-25(22)35(29)23-9-7-20(33)14-27(23)41-11-10-37/h6-9,12-17,37H,10-11H2,1-5H3
InChIKeyDLIFREBONIBOHE-UHFFFAOYSA-N
MW571.61 g/mol
LogP6.08
Rot. Bonds5

About methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate

methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate (PubChem CID 155318220) has the molecular formula C32H30FN3O6 and a molecular weight of 571.61 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate
PubChem CID155318220
Molecular FormulaC32H30FN3O6
Molecular Weight571.61 g/mol
Exact Mass571.21
IUPAC Namemethyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(C)c1c-2c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1OCCO
InChIInChI=1S/C32H30FN3O6/c1-17-29-28(21-8-6-18(30(38)40-5)13-26(21)42-17)22-15-24-19(16-34-36(24)31(39)32(2,3)4)12-25(22)35(29)23-9-7-20(33)14-27(23)41-11-10-37/h6-9,12-17,37H,10-11H2,1-5H3
InChIKeyDLIFREBONIBOHE-UHFFFAOYSA-N
XLogP6.08
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate with MolForge

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Related Compounds

Methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate
CID 155284960
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate
CID 155284990
Methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate
CID 155285006
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155285025
4-[1-(2,2-Dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid
CID 155285029
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate
CID 155285070
Ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285147
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
CID 155285185
4-[1-(2,2-Dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155285201
5-Fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid
CID 155317802
4-[5-(3-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155317941
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid
CID 155318006

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate (CID 155318220) is methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate is COC(=O)c1ccc2c(c1)OC(C)c1c-2c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1OCCO.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate?
The InChIKey is DLIFREBONIBOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O6/c1-17-29-28(21-8-6-18(30(38)40-5)13-26(21)42-17)22-15-24-19(16-34-36(24)31(39)32(2,3)4)12-25(22)35(29)23-9-7-20(33)14-27(23)41-11-10-37/h6-9,12-17,37H,10-11H2,1-5H3.
What are the key properties of methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate?
methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropanoyl)-11-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-13-methyl-14-oxa-5,6,11-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),2(10),3,6,8,15(20),16,18-octaene-17-carboxylate is sourced from PubChem (CID 155318220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).