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

C23H19ClFN3O2 — CID 171902771

IUPAC7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccc(F)cc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H19ClFN3O2/c24-19-10-15(25)6-8-16(19)13-5-7-18-20(9-13)27-23(30)28(22(18)29)21-12-26-11-14-3-1-2-4-17(14)21/h1-4,6,8,10-13,18,20H,5,7,9H2,(H,27,30)
InChIKeyPXQQPNSZQKWQEQ-UHFFFAOYSA-N
MW423.88 g/mol
LogP5.04
Rot. Bonds2

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

7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902771) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902771
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC Name7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccc(F)cc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H19ClFN3O2/c24-19-10-15(25)6-8-16(19)13-5-7-18-20(9-13)27-23(30)28(22(18)29)21-12-26-11-14-3-1-2-4-17(14)21/h1-4,6,8,10-13,18,20H,5,7,9H2,(H,27,30)
InChIKeyPXQQPNSZQKWQEQ-UHFFFAOYSA-N
XLogP5.04
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902771) is 7-(2-chloro-4-fluorophenyl)-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-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3ccc(F)cc3Cl)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is PXQQPNSZQKWQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c24-19-10-15(25)6-8-16(19)13-5-7-18-20(9-13)27-23(30)28(22(18)29)21-12-26-11-14-3-1-2-4-17(14)21/h1-4,6,8,10-13,18,20H,5,7,9H2,(H,27,30).
What are the key properties of 7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 423.88 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).