5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide

C22H17F2N3O4 — CID 118055369

IUPAC5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide
SMILESCOc1ccc(Cn2nc(C(=O)NCc3ccco3)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C22H17F2N3O4/c1-30-14-6-4-13(5-7-14)12-27-20-17(24)9-8-16(23)18(20)21(28)19(26-27)22(29)25-11-15-3-2-10-31-15/h2-10H,11-12H2,1H3,(H,25,29)
InChIKeyBAHCPALISTVJPY-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.25
Rot. Bonds6

About 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide

5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide (PubChem CID 118055369) has the molecular formula C22H17F2N3O4 and a molecular weight of 425.39 g/mol. Its IUPAC name is 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide
PubChem CID118055369
Molecular FormulaC22H17F2N3O4
Molecular Weight425.39 g/mol
Exact Mass425.12
IUPAC Name5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide
SMILESCOc1ccc(Cn2nc(C(=O)NCc3ccco3)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C22H17F2N3O4/c1-30-14-6-4-13(5-7-14)12-27-20-17(24)9-8-16(23)18(20)21(28)19(26-27)22(29)25-11-15-3-2-10-31-15/h2-10H,11-12H2,1H3,(H,25,29)
InChIKeyBAHCPALISTVJPY-UHFFFAOYSA-N
XLogP3.25
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111173
N-(furan-2-ylmethyl)-1,3-bis(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4597615
6-N-(furan-2-ylmethyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyridine-2,6-dicarboxamide
CID 109097100
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835761
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)tetrazole-5-carboxamide
CID 71791372
2-amino-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2426783
N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15995150
1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3967292
N-(furan-2-ylmethyl)-6-methoxy-1H-indazole-3-carboxamide
CID 110469584
1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 7306819
(2S)-N-(furan-2-ylmethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 110348304
2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 51049147

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide?
The IUPAC name of 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide (CID 118055369) is 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide?
The canonical SMILES for 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide is COc1ccc(Cn2nc(C(=O)NCc3ccco3)c(=O)c3c(F)ccc(F)c32)cc1.
What is the InChIKey of 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide?
The InChIKey is BAHCPALISTVJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4/c1-30-14-6-4-13(5-7-14)12-27-20-17(24)9-8-16(23)18(20)21(28)19(26-27)22(29)25-11-15-3-2-10-31-15/h2-10H,11-12H2,1H3,(H,25,29).
What are the key properties of 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide?
5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 118055369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).