2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one

C19H19N3O — CID 36503075

IUPAC2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one
SMILESCN(Cn1ncc2ccccc2c1=O)[C@H]1CCc2ccccc21
InChIInChI=1S/C19H19N3O/c1-21(18-11-10-14-6-2-4-8-16(14)18)13-22-19(23)17-9-5-3-7-15(17)12-20-22/h2-9,12,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyTVMVBQYDGOKVOE-SFHVURJKSA-N
MW305.38 g/mol
LogP2.97
Rot. Bonds3

About 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one

2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one (PubChem CID 36503075) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one
PubChem CID36503075
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one
SMILESCN(Cn1ncc2ccccc2c1=O)[C@H]1CCc2ccccc21
InChIInChI=1S/C19H19N3O/c1-21(18-11-10-14-6-2-4-8-16(14)18)13-22-19(23)17-9-5-3-7-15(17)12-20-22/h2-9,12,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyTVMVBQYDGOKVOE-SFHVURJKSA-N
XLogP2.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one?
The IUPAC name of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one (CID 36503075) is 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one is CN(Cn1ncc2ccccc2c1=O)[C@H]1CCc2ccccc21.
What is the InChIKey of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one?
The InChIKey is TVMVBQYDGOKVOE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19N3O/c1-21(18-11-10-14-6-2-4-8-16(14)18)13-22-19(23)17-9-5-3-7-15(17)12-20-22/h2-9,12,18H,10-11,13H2,1H3/t18-/m0/s1.
What are the key properties of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one?
2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one has a molecular weight of 305.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one is sourced from PubChem (CID 36503075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).