2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one

C24H25N3O — CID 135443460

IUPAC2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CCC3=C(CCc4ccccc43)C2)nc2ccccc12
InChIInChI=1S/C24H25N3O/c28-24-21-8-3-4-9-22(21)25-23(26-24)10-5-14-27-15-13-20-18(16-27)12-11-17-6-1-2-7-19(17)20/h1-4,6-9H,5,10-16H2,(H,25,26,28)
InChIKeyMFXHCVPIWFZEGY-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.96
Rot. Bonds4

About 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one

2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one (PubChem CID 135443460) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one
PubChem CID135443460
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CCC3=C(CCc4ccccc43)C2)nc2ccccc12
InChIInChI=1S/C24H25N3O/c28-24-21-8-3-4-9-22(21)25-23(26-24)10-5-14-27-15-13-20-18(16-27)12-11-17-6-1-2-7-19(17)20/h1-4,6-9H,5,10-16H2,(H,25,26,28)
InChIKeyMFXHCVPIWFZEGY-UHFFFAOYSA-N
XLogP3.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one (CID 135443460) is 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one is O=c1[nH]c(CCCN2CCC3=C(CCc4ccccc43)C2)nc2ccccc12.
What is the InChIKey of 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one?
The InChIKey is MFXHCVPIWFZEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O/c28-24-21-8-3-4-9-22(21)25-23(26-24)10-5-14-27-15-13-20-18(16-27)12-11-17-6-1-2-7-19(17)20/h1-4,6-9H,5,10-16H2,(H,25,26,28).
What are the key properties of 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one?
2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one has a molecular weight of 371.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)propyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135443460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).