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

C28H22ClFN4O2 — CID 171902795

IUPAC7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cncc(F)c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C28H22ClFN4O2/c29-23-7-3-6-21(18-10-19(30)14-31-13-18)26(23)16-8-9-22-24(11-16)33-28(36)34(27(22)35)25-15-32-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H,33,36)
InChIKeyVTIPERLKOAIFLI-UHFFFAOYSA-N
MW500.96 g/mol
LogP6.10
Rot. Bonds3

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

7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902795) has the molecular formula C28H22ClFN4O2 and a molecular weight of 500.96 g/mol. Its IUPAC name is 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902795
Molecular FormulaC28H22ClFN4O2
Molecular Weight500.96 g/mol
Exact Mass500.14
IUPAC Name7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cncc(F)c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C28H22ClFN4O2/c29-23-7-3-6-21(18-10-19(30)14-31-13-18)26(23)16-8-9-22-24(11-16)33-28(36)34(27(22)35)25-15-32-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H,33,36)
InChIKeyVTIPERLKOAIFLI-UHFFFAOYSA-N
XLogP6.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902795) is 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-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-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3c(Cl)cccc3-c3cncc(F)c3)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is VTIPERLKOAIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2/c29-23-7-3-6-21(18-10-19(30)14-31-13-18)26(23)16-8-9-22-24(11-16)33-28(36)34(27(22)35)25-15-32-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H,33,36).
What are the key properties of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 500.96 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).