tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate

C32H42FN3O6 — CID 162752525

IUPACtert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate
SMILESCCc1cc(O)c(F)cc1-c1cc(OC2CC(N(CCOC)C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C32H42FN3O6/c1-6-20-14-28(37)26(33)18-24(20)21-13-27-25(19-34-36(27)30-9-7-8-11-40-30)29(15-21)41-23-16-22(17-23)35(10-12-39-5)31(38)42-32(2,3)4/h13-15,18-19,22-23,30,37H,6-12,16-17H2,1-5H3
InChIKeyKXDMXLYKNAWTNM-UHFFFAOYSA-N
MW583.70 g/mol
LogP6.60
Rot. Bonds9

About tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate (PubChem CID 162752525) has the molecular formula C32H42FN3O6 and a molecular weight of 583.70 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate
PubChem CID162752525
Molecular FormulaC32H42FN3O6
Molecular Weight583.70 g/mol
Exact Mass583.31
IUPAC Nametert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate
SMILESCCc1cc(O)c(F)cc1-c1cc(OC2CC(N(CCOC)C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C32H42FN3O6/c1-6-20-14-28(37)26(33)18-24(20)21-13-27-25(19-34-36(27)30-9-7-8-11-40-30)29(15-21)41-23-16-22(17-23)35(10-12-39-5)31(38)42-32(2,3)4/h13-15,18-19,22-23,30,37H,6-12,16-17H2,1-5H3
InChIKeyKXDMXLYKNAWTNM-UHFFFAOYSA-N
XLogP6.60
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate (CID 162752525) is tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate is CCc1cc(O)c(F)cc1-c1cc(OC2CC(N(CCOC)C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is KXDMXLYKNAWTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O6/c1-6-20-14-28(37)26(33)18-24(20)21-13-27-25(19-34-36(27)30-9-7-8-11-40-30)29(15-21)41-23-16-22(17-23)35(10-12-39-5)31(38)42-32(2,3)4/h13-15,18-19,22-23,30,37H,6-12,16-17H2,1-5H3.
What are the key properties of tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 583.70 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 162752525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).