methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate

C22H19FN2O3 — CID 67974657

IUPACmethyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cc1F
InChIInChI=1S/C22H19FN2O3/c1-12-7-18(22(27)28-2)19(23)10-17(12)15-6-5-14-9-20(24-11-16(14)8-15)25-21(26)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyXRIDUZINSLASOF-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.48
Rot. Bonds4

About methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate

methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate (PubChem CID 67974657) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
PubChem CID67974657
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Namemethyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cc1F
InChIInChI=1S/C22H19FN2O3/c1-12-7-18(22(27)28-2)19(23)10-17(12)15-6-5-14-9-20(24-11-16(14)8-15)25-21(26)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyXRIDUZINSLASOF-UHFFFAOYSA-N
XLogP4.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate?
The IUPAC name of methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate (CID 67974657) is methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate.
What is the SMILES notation for methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate?
The canonical SMILES for methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate is COC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cc1F.
What is the InChIKey of methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate?
The InChIKey is XRIDUZINSLASOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-12-7-18(22(27)28-2)19(23)10-17(12)15-6-5-14-9-20(24-11-16(14)8-15)25-21(26)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate?
methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate has a molecular weight of 378.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate is sourced from PubChem (CID 67974657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).