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

C24H14ClF2N3O3 — CID 170772818

IUPAC7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1cc(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3cc2F)c(Cl)cc1F
InChIInChI=1S/C24H14ClF2N3O3/c1-33-22-8-14(17(25)9-19(22)27)15-7-20-16(6-18(15)26)23(31)30(24(32)29-20)21-11-28-10-12-4-2-3-5-13(12)21/h2-11H,1H3,(H,29,32)
InChIKeyNDNIXZPBGLZFBQ-UHFFFAOYSA-N
MW465.84 g/mol
LogP4.83
Rot. Bonds3

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

7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170772818) has the molecular formula C24H14ClF2N3O3 and a molecular weight of 465.84 g/mol. Its IUPAC name is 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170772818
Molecular FormulaC24H14ClF2N3O3
Molecular Weight465.84 g/mol
Exact Mass465.07
IUPAC Name7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1cc(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3cc2F)c(Cl)cc1F
InChIInChI=1S/C24H14ClF2N3O3/c1-33-22-8-14(17(25)9-19(22)27)15-7-20-16(6-18(15)26)23(31)30(24(32)29-20)21-11-28-10-12-4-2-3-5-13(12)21/h2-11H,1H3,(H,29,32)
InChIKeyNDNIXZPBGLZFBQ-UHFFFAOYSA-N
XLogP4.83
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170772818) is 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is COc1cc(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3cc2F)c(Cl)cc1F.
What is the InChIKey of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is NDNIXZPBGLZFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF2N3O3/c1-33-22-8-14(17(25)9-19(22)27)15-7-20-16(6-18(15)26)23(31)30(24(32)29-20)21-11-28-10-12-4-2-3-5-13(12)21/h2-11H,1H3,(H,29,32).
What are the key properties of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 465.84 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).