N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C27H24FN3O4 — CID 126478731

IUPACN-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCC(=O)Nc3ccc(C)c(F)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H24FN3O4/c1-17-10-11-18(14-24(17)28)30-25(32)12-13-29-26(33)23-16-31(19-6-5-7-20(15-19)35-2)27(34)22-9-4-3-8-21(22)23/h3-11,14-16H,12-13H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyZMOPZJSHYXZITL-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.21
Rot. Bonds7

About N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 126478731) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID126478731
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC NameN-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCC(=O)Nc3ccc(C)c(F)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H24FN3O4/c1-17-10-11-18(14-24(17)28)30-25(32)12-13-29-26(33)23-16-31(19-6-5-7-20(15-19)35-2)27(34)22-9-4-3-8-21(22)23/h3-11,14-16H,12-13H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyZMOPZJSHYXZITL-UHFFFAOYSA-N
XLogP4.21
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549816
N-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 6625975
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549821
2-chloro-N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]benzamide
CID 7962908
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
2-(3-methoxyphenyl)-1-oxo-N-pyridin-3-ylisoquinoline-4-carboxamide
CID 6625931
2-(3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 22549822
N-[3-(3-chloro-4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226122
N-(2-cyanophenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 46273520
2-(3-methoxyphenyl)-1-oxo-N-(1,3-thiazol-2-yl)isoquinoline-4-carboxamide
CID 126459305
N-[3-(4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226080
N-[3-(3-methoxyanilino)-3-oxopropyl]-2-methylpyrazole-3-carboxamide
CID 91945753

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 126478731) is N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is COc1cccc(-n2cc(C(=O)NCCC(=O)Nc3ccc(C)c(F)c3)c3ccccc3c2=O)c1.
What is the InChIKey of N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is ZMOPZJSHYXZITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-17-10-11-18(14-24(17)28)30-25(32)12-13-29-26(33)23-16-31(19-6-5-7-20(15-19)35-2)27(34)22-9-4-3-8-21(22)23/h3-11,14-16H,12-13H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 126478731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).