N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide

C25H24FN3O3 — CID 57411208

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1)C1CCOCC1
InChIInChI=1S/C25H24FN3O3/c26-22-6-5-20(28-24(30)16-7-9-32-10-8-16)13-21(22)18-4-3-17-12-23(27-14-19(17)11-18)29-25(31)15-1-2-15/h3-6,11-16H,1-2,7-10H2,(H,28,30)(H,27,29,31)
InChIKeyVIUYSDUERHGABL-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.75
Rot. Bonds5

About N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide (PubChem CID 57411208) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide
PubChem CID57411208
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1)C1CCOCC1
InChIInChI=1S/C25H24FN3O3/c26-22-6-5-20(28-24(30)16-7-9-32-10-8-16)13-21(22)18-4-3-17-12-23(27-14-19(17)11-18)29-25(31)15-1-2-15/h3-6,11-16H,1-2,7-10H2,(H,28,30)(H,27,29,31)
InChIKeyVIUYSDUERHGABL-UHFFFAOYSA-N
XLogP4.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-(5-fluoro-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 67974814
N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
N-(4-(2-(phenylamino)pyridin-4-yl)pyridin-2-yl)-tetrahydro-2H-pyran-4-carboxamide
CID 44408641
N-[4-(Isoquinolin-7-Yl)pyridin-2-Yl]cyclopropanecarboxamide
CID 91667413
N-[4-(3-anilinophenyl)-2-pyridinyl]oxolane-3-carboxamide
CID 11268375
N-[4-(3-acetamido-5-anilinophenyl)-2-pyridinyl]oxane-4-carboxamide
CID 11774751
N-(4-(2-(4-fluorophenylamino)pyridin-4-yl)pyridin-2-yl)-tetrahydro-2H-pyran-4-carboxamide
CID 44408670
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 66576336
2,2-difluoro-N-(7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57410127
N-(7-(5-amino-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57410129
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide
CID 57410245
N-[7-(2-cyano-5-fluoro-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410357

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide (CID 57411208) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide is O=C(Nc1ccc(F)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1)C1CCOCC1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide?
The InChIKey is VIUYSDUERHGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c26-22-6-5-20(28-24(30)16-7-9-32-10-8-16)13-21(22)18-4-3-17-12-23(27-14-19(17)11-18)29-25(31)15-1-2-15/h3-6,11-16H,1-2,7-10H2,(H,28,30)(H,27,29,31).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide is sourced from PubChem (CID 57411208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).