tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate

C36H38F2N4O4 — CID 140836927

IUPACtert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cc(F)cc(C#N)c4OCOC)cc23)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H38F2N4O4/c1-7-41(35(43)46-36(3,4)5)18-23-19-42(20-23)33-30-14-24(29-15-28(38)13-26(16-39)34(29)45-21-44-6)8-9-32(30)40-17-31(33)25-10-22(2)11-27(37)12-25/h8-15,17,23H,7,18-21H2,1-6H3
InChIKeyFNUZFWLYKJVGEJ-UHFFFAOYSA-N
MW628.72 g/mol
LogP7.70
Rot. Bonds9

About tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate

tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate (PubChem CID 140836927) has the molecular formula C36H38F2N4O4 and a molecular weight of 628.72 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate
PubChem CID140836927
Molecular FormulaC36H38F2N4O4
Molecular Weight628.72 g/mol
Exact Mass628.29
IUPAC Nametert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cc(F)cc(C#N)c4OCOC)cc23)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H38F2N4O4/c1-7-41(35(43)46-36(3,4)5)18-23-19-42(20-23)33-30-14-24(29-15-28(38)13-26(16-39)34(29)45-21-44-6)8-9-32(30)40-17-31(33)25-10-22(2)11-27(37)12-25/h8-15,17,23H,7,18-21H2,1-6H3
InChIKeyFNUZFWLYKJVGEJ-UHFFFAOYSA-N
XLogP7.70
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate (CID 140836927) is tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate is CCN(CC1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cc(F)cc(C#N)c4OCOC)cc23)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate?
The InChIKey is FNUZFWLYKJVGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N4O4/c1-7-41(35(43)46-36(3,4)5)18-23-19-42(20-23)33-30-14-24(29-15-28(38)13-26(16-39)34(29)45-21-44-6)8-9-32(30)40-17-31(33)25-10-22(2)11-27(37)12-25/h8-15,17,23H,7,18-21H2,1-6H3.
What are the key properties of tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate?
tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate has a molecular weight of 628.72 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-[3-cyano-5-fluoro-2-(methoxymethoxy)phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 140836927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).