7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one

C20H21N3O2 — CID 50994740

IUPAC7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one
SMILESCC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1cnc[nH]1
InChIInChI=1S/C20H21N3O2/c1-12(2)20(25,18-9-21-11-22-18)14-5-7-15-13(8-14)4-6-16-17(15)10-23(3)19(16)24/h4-9,11-12,25H,10H2,1-3H3,(H,21,22)/t20-/m0/s1
InChIKeyUCYQUZAJMGMKEU-FQEVSTJZSA-N
MW335.41 g/mol
LogP3.04
Rot. Bonds3

About 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one

7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one (PubChem CID 50994740) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one
PubChem CID50994740
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one
SMILESCC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1cnc[nH]1
InChIInChI=1S/C20H21N3O2/c1-12(2)20(25,18-9-21-11-22-18)14-5-7-15-13(8-14)4-6-16-17(15)10-23(3)19(16)24/h4-9,11-12,25H,10H2,1-3H3,(H,21,22)/t20-/m0/s1
InChIKeyUCYQUZAJMGMKEU-FQEVSTJZSA-N
XLogP3.04
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one?
The IUPAC name of 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one (CID 50994740) is 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one is CC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1cnc[nH]1.
What is the InChIKey of 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one?
The InChIKey is UCYQUZAJMGMKEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12(2)20(25,18-9-21-11-22-18)14-5-7-15-13(8-14)4-6-16-17(15)10-23(3)19(16)24/h4-9,11-12,25H,10H2,1-3H3,(H,21,22)/t20-/m0/s1.
What are the key properties of 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one?
7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one has a molecular weight of 335.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 50994740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).