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

C28H22ClFN4O2 — CID 171902920

IUPAC7-[2-chloro-6-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3ccncc3F)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C28H22ClFN4O2/c29-22-7-3-6-20(19-10-11-31-14-23(19)30)26(22)16-8-9-21-24(12-16)33-28(36)34(27(21)35)25-15-32-13-17-4-1-2-5-18(17)25/h1-7,10-11,13-16,21,24H,8-9,12H2,(H,33,36)
InChIKeyCHLXPIWKDKHCCV-UHFFFAOYSA-N
MW500.96 g/mol
LogP6.10
Rot. Bonds3

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

7-[2-chloro-6-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902920) has the molecular formula C28H22ClFN4O2 and a molecular weight of 500.96 g/mol. Its IUPAC name is 7-[2-chloro-6-(3-fluoro-4-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-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902920
Molecular FormulaC28H22ClFN4O2
Molecular Weight500.96 g/mol
Exact Mass500.14
IUPAC Name7-[2-chloro-6-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3ccncc3F)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C28H22ClFN4O2/c29-22-7-3-6-20(19-10-11-31-14-23(19)30)26(22)16-8-9-21-24(12-16)33-28(36)34(27(21)35)25-15-32-13-17-4-1-2-5-18(17)25/h1-7,10-11,13-16,21,24H,8-9,12H2,(H,33,36)
InChIKeyCHLXPIWKDKHCCV-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-(3-fluoro-4-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-(3-fluoro-4-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-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902920) is 7-[2-chloro-6-(3-fluoro-4-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-(3-fluoro-4-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-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3c(Cl)cccc3-c3ccncc3F)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is CHLXPIWKDKHCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2/c29-22-7-3-6-20(19-10-11-31-14-23(19)30)26(22)16-8-9-21-24(12-16)33-28(36)34(27(21)35)25-15-32-13-17-4-1-2-5-18(17)25/h1-7,10-11,13-16,21,24H,8-9,12H2,(H,33,36).
What are the key properties of 7-[2-chloro-6-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(3-fluoro-4-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-(3-fluoro-4-pyridinyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).