N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide

C23H26FN3O2 — CID 169148206

IUPACN-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide
SMILESCCCOc1cc2ccnc(Nc3ccc(F)c(C)c3)c2cc1NC(=O)CCC
InChIInChI=1S/C23H26FN3O2/c1-4-6-22(28)27-20-14-18-16(13-21(20)29-11-5-2)9-10-25-23(18)26-17-7-8-19(24)15(3)12-17/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyQXKNTWGAPHQEAD-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.95
Rot. Bonds8

About N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide

N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide (PubChem CID 169148206) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide
PubChem CID169148206
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC NameN-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide
SMILESCCCOc1cc2ccnc(Nc3ccc(F)c(C)c3)c2cc1NC(=O)CCC
InChIInChI=1S/C23H26FN3O2/c1-4-6-22(28)27-20-14-18-16(13-21(20)29-11-5-2)9-10-25-23(18)26-17-7-8-19(24)15(3)12-17/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyQXKNTWGAPHQEAD-UHFFFAOYSA-N
XLogP5.95
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluoro-3-methylanilino)-6-methoxyisoquinolin-7-yl]acetamide
CID 169148235
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148169
N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148226
N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148285
N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
CID 169148202
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148268
(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 90207283
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509
N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine
CID 169148284
N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]pentanamide
CID 142735679

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide?
The IUPAC name of N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide (CID 169148206) is N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide.
What is the SMILES notation for N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide?
The canonical SMILES for N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide is CCCOc1cc2ccnc(Nc3ccc(F)c(C)c3)c2cc1NC(=O)CCC.
What is the InChIKey of N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide?
The InChIKey is QXKNTWGAPHQEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-4-6-22(28)27-20-14-18-16(13-21(20)29-11-5-2)9-10-25-23(18)26-17-7-8-19(24)15(3)12-17/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide?
N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide has a molecular weight of 395.48 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide is sourced from PubChem (CID 169148206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).