N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

C32H28FN3O4 — CID 45222522

IUPACN-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccncc2)C(=O)c2cn(C)c3ccccc3c2=O)cc1OCc1ccccc1F
InChIInChI=1S/C32H28FN3O4/c1-35-20-26(31(37)25-8-4-6-10-28(25)35)32(38)36(18-22-13-15-34-16-14-22)19-23-11-12-29(39-2)30(17-23)40-21-24-7-3-5-9-27(24)33/h3-17,20H,18-19,21H2,1-2H3
InChIKeyLPSCVTRTVWTABP-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.50
Rot. Bonds9

About N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide (PubChem CID 45222522) has the molecular formula C32H28FN3O4 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
PubChem CID45222522
Molecular FormulaC32H28FN3O4
Molecular Weight537.59 g/mol
Exact Mass537.21
IUPAC NameN-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccncc2)C(=O)c2cn(C)c3ccccc3c2=O)cc1OCc1ccccc1F
InChIInChI=1S/C32H28FN3O4/c1-35-20-26(31(37)25-8-4-6-10-28(25)35)32(38)36(18-22-13-15-34-16-14-22)19-23-11-12-29(39-2)30(17-23)40-21-24-7-3-5-9-27(24)33/h3-17,20H,18-19,21H2,1-2H3
InChIKeyLPSCVTRTVWTABP-UHFFFAOYSA-N
XLogP5.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-5,7-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 42432553
N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 42381836
N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 45195678
3-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]propan-1-amine
CID 170879087
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
CID 26360827
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 10570003
N-[[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 29087589
tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686462
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,3-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 42273802

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide (CID 45222522) is N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide is COc1ccc(CN(Cc2ccncc2)C(=O)c2cn(C)c3ccccc3c2=O)cc1OCc1ccccc1F.
What is the InChIKey of N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
The InChIKey is LPSCVTRTVWTABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O4/c1-35-20-26(31(37)25-8-4-6-10-28(25)35)32(38)36(18-22-13-15-34-16-14-22)19-23-11-12-29(39-2)30(17-23)40-21-24-7-3-5-9-27(24)33/h3-17,20H,18-19,21H2,1-2H3.
What are the key properties of N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 45222522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).