N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide

C33H29F2N3O4 — CID 142163125

IUPACN-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc3c(c2CN(C)Cc2ccccc2)c(=O)c(O)cn3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C33H29F2N3O4/c1-21(39)36-23-11-13-24(14-12-23)42-31-16-15-29-32(26(31)18-37(2)17-22-7-4-3-5-8-22)33(41)30(40)20-38(29)19-25-27(34)9-6-10-28(25)35/h3-16,20,40H,17-19H2,1-2H3,(H,36,39)
InChIKeyGCQVEIFAXXTLLE-UHFFFAOYSA-N
MW569.61 g/mol
LogP6.42
Rot. Bonds9

About N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide

N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide (PubChem CID 142163125) has the molecular formula C33H29F2N3O4 and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide
PubChem CID142163125
Molecular FormulaC33H29F2N3O4
Molecular Weight569.61 g/mol
Exact Mass569.21
IUPAC NameN-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc3c(c2CN(C)Cc2ccccc2)c(=O)c(O)cn3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C33H29F2N3O4/c1-21(39)36-23-11-13-24(14-12-23)42-31-16-15-29-32(26(31)18-37(2)17-22-7-4-3-5-8-22)33(41)30(40)20-38(29)19-25-27(34)9-6-10-28(25)35/h3-16,20,40H,17-19H2,1-2H3,(H,36,39)
InChIKeyGCQVEIFAXXTLLE-UHFFFAOYSA-N
XLogP6.42
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide?
The IUPAC name of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide (CID 142163125) is N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide is CC(=O)Nc1ccc(Oc2ccc3c(c2CN(C)Cc2ccccc2)c(=O)c(O)cn3Cc2c(F)cccc2F)cc1.
What is the InChIKey of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide?
The InChIKey is GCQVEIFAXXTLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N3O4/c1-21(39)36-23-11-13-24(14-12-23)42-31-16-15-29-32(26(31)18-37(2)17-22-7-4-3-5-8-22)33(41)30(40)20-38(29)19-25-27(34)9-6-10-28(25)35/h3-16,20,40H,17-19H2,1-2H3,(H,36,39).
What are the key properties of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide?
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide has a molecular weight of 569.61 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide is sourced from PubChem (CID 142163125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).