7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C24H22FN3O3 — CID 171902842

IUPAC7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(F)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C24H22FN3O3/c1-31-16-7-9-20(25)19(11-16)14-6-8-18-21(10-14)27-24(30)28(23(18)29)22-13-26-12-15-4-2-3-5-17(15)22/h2-5,7,9,11-14,18,21H,6,8,10H2,1H3,(H,27,30)
InChIKeyJWKBDGGRYXFGDI-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.39
Rot. Bonds3

About 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902842) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902842
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(F)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C24H22FN3O3/c1-31-16-7-9-20(25)19(11-16)14-6-8-18-21(10-14)27-24(30)28(23(18)29)22-13-26-12-15-4-2-3-5-17(15)22/h2-5,7,9,11-14,18,21H,6,8,10H2,1H3,(H,27,30)
InChIKeyJWKBDGGRYXFGDI-UHFFFAOYSA-N
XLogP4.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902842) is 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1ccc(F)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1.
What is the InChIKey of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is JWKBDGGRYXFGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-31-16-7-9-20(25)19(11-16)14-6-8-18-21(10-14)27-24(30)28(23(18)29)22-13-26-12-15-4-2-3-5-17(15)22/h2-5,7,9,11-14,18,21H,6,8,10H2,1H3,(H,27,30).
What are the key properties of 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 419.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).