3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide

C26H26FN3O3 — CID 71115281

IUPAC3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCOCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H26FN3O3/c1-15-2-7-21(26(32)29-20-8-10-33-11-9-20)24(27)23(15)18-6-5-17-13-22(28-14-19(17)12-18)30-25(31)16-3-4-16/h2,5-7,12-14,16,20H,3-4,8-11H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyWPEVYSPLVDZIAT-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.61
Rot. Bonds5

About 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide (PubChem CID 71115281) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide
PubChem CID71115281
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCOCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H26FN3O3/c1-15-2-7-21(26(32)29-20-8-10-33-11-9-20)24(27)23(15)18-6-5-17-13-22(28-14-19(17)12-18)30-25(31)16-3-4-16/h2,5-7,12-14,16,20H,3-4,8-11H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyWPEVYSPLVDZIAT-UHFFFAOYSA-N
XLogP4.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide (CID 71115281) is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide is Cc1ccc(C(=O)NC2CCOCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide?
The InChIKey is WPEVYSPLVDZIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-15-2-7-21(26(32)29-20-8-10-33-11-9-20)24(27)23(15)18-6-5-17-13-22(28-14-19(17)12-18)30-25(31)16-3-4-16/h2,5-7,12-14,16,20H,3-4,8-11H2,1H3,(H,29,32)(H,28,30,31).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide?
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 71115281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).