N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine

C36H30F2N4O2 — CID 23505906

IUPACN-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCCOc1nnc2c3cc(CN(C)Cc4ccccc4)c(-c4cc5ccccc5o4)cc3n(Cc3c(F)cccc3F)cc1-2
InChIInChI=1S/C36H30F2N4O2/c1-3-43-36-29-22-42(21-28-30(37)13-9-14-31(28)38)32-18-26(34-17-24-12-7-8-15-33(24)44-34)25(16-27(32)35(29)39-40-36)20-41(2)19-23-10-5-4-6-11-23/h4-18,22H,3,19-21H2,1-2H3
InChIKeyHWIKYQWOYMSOPI-UHFFFAOYSA-N
MW588.66 g/mol
LogP8.31
Rot. Bonds9

About N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine

N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine (PubChem CID 23505906) has the molecular formula C36H30F2N4O2 and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine
PubChem CID23505906
Molecular FormulaC36H30F2N4O2
Molecular Weight588.66 g/mol
Exact Mass588.23
IUPAC NameN-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCCOc1nnc2c3cc(CN(C)Cc4ccccc4)c(-c4cc5ccccc5o4)cc3n(Cc3c(F)cccc3F)cc1-2
InChIInChI=1S/C36H30F2N4O2/c1-3-43-36-29-22-42(21-28-30(37)13-9-14-31(28)38)32-18-26(34-17-24-12-7-8-15-33(24)44-34)25(16-27(32)35(29)39-40-36)20-41(2)19-23-10-5-4-6-11-23/h4-18,22H,3,19-21H2,1-2H3
InChIKeyHWIKYQWOYMSOPI-UHFFFAOYSA-N
XLogP8.31
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine with MolForge

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Related Compounds

8-(1-benzofuran-5-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinoline
CID 137654245
4-((3-Ethoxyphenyl)amino)-8-methyl-6-(1-methyl-1H-indazol-6-yl)quinoline-3-carboxamide (24c)
CID 91970481
2,3-Dihydro-1'-methyl-5-(2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carbonyl)spiro[furo[2,3-f]indole-3,4'-piperidine]
CID 21833853
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indole
CID 10174669
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
CID 10196150
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyridin-3-ylindole
CID 10239365
N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-phenylmethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine
CID 23505913
2,2,2-Trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethanol
CID 57943626
N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
CID 58263555
Ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate
CID 68813402
3-[1-[2-(2-Benzofuran-1-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indole
CID 69835241
3-[1-[2-(2-Benzofuran-1-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
CID 91117973

Frequently Asked Questions

What is the IUPAC name of N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine?
The IUPAC name of N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine (CID 23505906) is N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine?
The canonical SMILES for N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine is CCOc1nnc2c3cc(CN(C)Cc4ccccc4)c(-c4cc5ccccc5o4)cc3n(Cc3c(F)cccc3F)cc1-2.
What is the InChIKey of N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine?
The InChIKey is HWIKYQWOYMSOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N4O2/c1-3-43-36-29-22-42(21-28-30(37)13-9-14-31(28)38)32-18-26(34-17-24-12-7-8-15-33(24)44-34)25(16-27(32)35(29)39-40-36)20-41(2)19-23-10-5-4-6-11-23/h4-18,22H,3,19-21H2,1-2H3.
What are the key properties of N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine?
N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine has a molecular weight of 588.66 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 23505906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).