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

C24H21ClFN3O3 — CID 171902800

IUPAC7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1cc(F)c(Cl)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C24H21ClFN3O3/c1-32-15-9-18(22(25)19(26)10-15)13-6-7-17-20(8-13)28-24(31)29(23(17)30)21-12-27-11-14-4-2-3-5-16(14)21/h2-5,9-13,17,20H,6-8H2,1H3,(H,28,31)
InChIKeyPEGPWMMQZRRXLO-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.04
Rot. Bonds3

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

7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902800) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902800
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1cc(F)c(Cl)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C24H21ClFN3O3/c1-32-15-9-18(22(25)19(26)10-15)13-6-7-17-20(8-13)28-24(31)29(23(17)30)21-12-27-11-14-4-2-3-5-16(14)21/h2-5,9-13,17,20H,6-8H2,1H3,(H,28,31)
InChIKeyPEGPWMMQZRRXLO-UHFFFAOYSA-N
XLogP5.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3-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-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902800) is 7-(2-chloro-3-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-chloro-3-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-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1cc(F)c(Cl)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1.
What is the InChIKey of 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is PEGPWMMQZRRXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-32-15-9-18(22(25)19(26)10-15)13-6-7-17-20(8-13)28-24(31)29(23(17)30)21-12-27-11-14-4-2-3-5-16(14)21/h2-5,9-13,17,20H,6-8H2,1H3,(H,28,31).
What are the key properties of 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 453.90 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).