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

C24H22FN3O3 — CID 171902656

IUPAC7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1cccc(F)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C24H22FN3O3/c1-31-21-8-4-7-18(25)22(21)14-9-10-17-19(11-14)27-24(30)28(23(17)29)20-13-26-12-15-5-2-3-6-16(15)20/h2-8,12-14,17,19H,9-11H2,1H3,(H,27,30)
InChIKeyUBZAKVDKMONWTQ-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.39
Rot. Bonds3

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

7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902656) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902656
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1cccc(F)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C24H22FN3O3/c1-31-21-8-4-7-18(25)22(21)14-9-10-17-19(11-14)27-24(30)28(23(17)29)20-13-26-12-15-5-2-3-6-16(15)20/h2-8,12-14,17,19H,9-11H2,1H3,(H,27,30)
InChIKeyUBZAKVDKMONWTQ-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

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

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Related Compounds

2-[(4-Fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-N-(quinolin-3-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 4429955
7-(Isoquinolin-4-yl)-2-(2-methoxyphenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
CID 166098619
US10568876, Example 24
CID 118928300
US9540352, example 5
CID 134814168
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(quinolin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22334144
1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
CID 171357377
US20240116946, Example 14
CID 171902609
US20240116946, Example 178
CID 171902766
US20240116946, Example 181
CID 171902769
US20240116946, Example 202
CID 171902790
US20240116946, Example 211
CID 171902799
US20240116946, Example 212
CID 171902800

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902656) is 7-(2-fluoro-6-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-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1cccc(F)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1.
What is the InChIKey of 7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is UBZAKVDKMONWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-31-21-8-4-7-18(25)22(21)14-9-10-17-19(11-14)27-24(30)28(23(17)29)20-13-26-12-15-5-2-3-6-16(15)20/h2-8,12-14,17,19H,9-11H2,1H3,(H,27,30).
What are the key properties of 7-(2-fluoro-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-fluoro-6-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-6-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).