2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile

C25H19N3O — CID 1181725

IUPAC2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccccc1C[C@@H]1c2ccccc2Cn2c1nc(=O)c1ccccc12
InChIInChI=1S/C25H19N3O/c26-14-13-17-7-1-2-8-18(17)15-22-20-10-4-3-9-19(20)16-28-23-12-6-5-11-21(23)25(29)27-24(22)28/h1-12,22H,13,15-16H2/t22-/m1/s1
InChIKeyNOJYMMRAJLBLKO-JOCHJYFZSA-N
MW377.45 g/mol
LogP4.20
Rot. Bonds3

About 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile

2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile (PubChem CID 1181725) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile
PubChem CID1181725
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccccc1C[C@@H]1c2ccccc2Cn2c1nc(=O)c1ccccc12
InChIInChI=1S/C25H19N3O/c26-14-13-17-7-1-2-8-18(17)15-22-20-10-4-3-9-19(20)16-28-23-12-6-5-11-21(23)25(29)27-24(22)28/h1-12,22H,13,15-16H2/t22-/m1/s1
InChIKeyNOJYMMRAJLBLKO-JOCHJYFZSA-N
XLogP4.20
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile (CID 1181725) is 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile is N#CCc1ccccc1C[C@@H]1c2ccccc2Cn2c1nc(=O)c1ccccc12.
What is the InChIKey of 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile?
The InChIKey is NOJYMMRAJLBLKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19N3O/c26-14-13-17-7-1-2-8-18(17)15-22-20-10-4-3-9-19(20)16-28-23-12-6-5-11-21(23)25(29)27-24(22)28/h1-12,22H,13,15-16H2/t22-/m1/s1.
What are the key properties of 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile?
2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile has a molecular weight of 377.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(7R)-5-oxo-7,12-dihydroisoquinolino[2,3-a]quinazolin-7-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 1181725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).