3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide

C24H22FN3O3 — CID 71115227

IUPAC3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide
SMILESCc1c(F)cc(C(=O)NC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C24H22FN3O3/c1-13-20(7-17(8-21(13)25)24(30)27-19-11-31-12-19)16-5-4-15-9-22(26-10-18(15)6-16)28-23(29)14-2-3-14/h4-10,14,19H,2-3,11-12H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyXWGFKFXLSYBZBS-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.83
Rot. Bonds5

About 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide (PubChem CID 71115227) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide
PubChem CID71115227
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide
SMILESCc1c(F)cc(C(=O)NC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C24H22FN3O3/c1-13-20(7-17(8-21(13)25)24(30)27-19-11-31-12-19)16-5-4-15-9-22(26-10-18(15)6-16)28-23(29)14-2-3-14/h4-10,14,19H,2-3,11-12H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyXWGFKFXLSYBZBS-UHFFFAOYSA-N
XLogP3.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.83
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]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide (CID 71115227) is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide is Cc1c(F)cc(C(=O)NC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide?
The InChIKey is XWGFKFXLSYBZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-13-20(7-17(8-21(13)25)24(30)27-19-11-31-12-19)16-5-4-15-9-22(26-10-18(15)6-16)28-23(29)14-2-3-14/h4-10,14,19H,2-3,11-12H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide?
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide has a molecular weight of 419.46 g/mol, XLogP of 3.83, 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]-5-fluoro-4-methyl-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 71115227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).