6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one

C20H21N3O2 — CID 12074103

IUPAC6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one
SMILESCC(C)C(O)(c1ccc2cc3c(cc2c1)CN(C)C3=O)c1cnc[nH]1
InChIInChI=1S/C20H21N3O2/c1-12(2)20(25,18-9-21-11-22-18)16-5-4-13-8-17-15(6-14(13)7-16)10-23(3)19(17)24/h4-9,11-12,25H,10H2,1-3H3,(H,21,22)
InChIKeyLQWYAFZMARIARA-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.04
Rot. Bonds3

About 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one

6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one (PubChem CID 12074103) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one.

Molecular Properties

Compound Name6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one
PubChem CID12074103
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one
SMILESCC(C)C(O)(c1ccc2cc3c(cc2c1)CN(C)C3=O)c1cnc[nH]1
InChIInChI=1S/C20H21N3O2/c1-12(2)20(25,18-9-21-11-22-18)16-5-4-13-8-17-15(6-14(13)7-16)10-23(3)19(17)24/h4-9,11-12,25H,10H2,1-3H3,(H,21,22)
InChIKeyLQWYAFZMARIARA-UHFFFAOYSA-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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Related Compounds

Orteronel
CID 9796590
6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide
CID 9883029
Orteronel, (R)-
CID 10335364
3-Hydroxy-3-(1H-imidazol-2-yl)-2-phenethyl-2,3-dihydro-isoindol-1-one
CID 2865571
rac-7-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-1,2-dihydro-3H-benzo[e]isoindol-3-one
CID 9861918
6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-propan-2-ylnaphthalene-2-carboxamide
CID 9880846
6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl)-N-isopropyl-2-naphthamide
CID 9906455
N-ethyl-6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)naphthalene-2-carboxamide
CID 9923132
6-(1-Hydroxy-1-(1H-imidazol-4-yl)-2-methyl-propyl)-N-methyl-2-naphthamide
CID 9927224
6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-2-naphthamide
CID 9965885
7-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2-methyl-1,2-dihydro-3H-benzo[e]isoindol-3-one
CID 12074093
rac-6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2,3-dihydro-1H-benzo[f]isoindol-1-one
CID 12074102

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one?
The IUPAC name of 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one (CID 12074103) is 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one.
What is the SMILES notation for 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one?
The canonical SMILES for 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one is CC(C)C(O)(c1ccc2cc3c(cc2c1)CN(C)C3=O)c1cnc[nH]1.
What is the InChIKey of 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one?
The InChIKey is LQWYAFZMARIARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12(2)20(25,18-9-21-11-22-18)16-5-4-13-8-17-15(6-14(13)7-16)10-23(3)19(17)24/h4-9,11-12,25H,10H2,1-3H3,(H,21,22).
What are the key properties of 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one?
6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-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 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methyl-3H-benzo[f]isoindol-1-one is sourced from PubChem (CID 12074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).