2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C21H21FN2O4 — CID 22422707

IUPAC2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(F)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H21FN2O4/c1-4-24-12-17(20(25)23-11-13-5-7-14(22)8-6-13)15-9-18(27-2)19(28-3)10-16(15)21(24)26/h5-10,12H,4,11H2,1-3H3,(H,23,25)
InChIKeySTOFGRSCAYFEOL-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.11
Rot. Bonds6

About 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 22422707) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID22422707
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(F)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H21FN2O4/c1-4-24-12-17(20(25)23-11-13-5-7-14(22)8-6-13)15-9-18(27-2)19(28-3)10-16(15)21(24)26/h5-10,12H,4,11H2,1-3H3,(H,23,25)
InChIKeySTOFGRSCAYFEOL-UHFFFAOYSA-N
XLogP3.11
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566300
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906
1-ethyl-N-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 4157405
2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
CID 129111234
6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
CID 5322772
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
N-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 53369192
N-[2-(dimethylamino)ethyl]-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 71566155
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 22422707) is 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)NCc2ccc(F)cc2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is STOFGRSCAYFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-4-24-12-17(20(25)23-11-13-5-7-14(22)8-6-13)15-9-18(27-2)19(28-3)10-16(15)21(24)26/h5-10,12H,4,11H2,1-3H3,(H,23,25).
What are the key properties of 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).