(6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

C22H20N4O2 — CID 41387170

IUPAC(6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccccc1[C@H]1CC(=O)c2c(C)nn(-c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C22H20N4O2/c1-13-21-18(26(25-13)22-23-16-8-4-5-9-17(16)24-22)11-14(12-19(21)27)15-7-3-6-10-20(15)28-2/h3-10,14H,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyXVVRTOJBSPIBOO-CQSZACIVSA-N
MW372.43 g/mol
LogP3.98
Rot. Bonds3

About (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

(6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 41387170) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID41387170
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccccc1[C@H]1CC(=O)c2c(C)nn(-c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C22H20N4O2/c1-13-21-18(26(25-13)22-23-16-8-4-5-9-17(16)24-22)11-14(12-19(21)27)15-7-3-6-10-20(15)28-2/h3-10,14H,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyXVVRTOJBSPIBOO-CQSZACIVSA-N
XLogP3.98
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 16584409
(6S)-1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 40900714
(6R)-6-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101048
1-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903767
(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930905
1-(4,6-dimethylpyrimidin-2-yl)-6-(2-methoxyphenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584395
1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 17172504
1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 43903779
1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903781
1-(1H-benzimidazol-2-yl)-3-(3,5-dichloroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903792
1-(1H-benzimidazol-2-yl)-3-(2-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903769
(6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101050

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (CID 41387170) is (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is COc1ccccc1[C@H]1CC(=O)c2c(C)nn(-c3nc4ccccc4[nH]3)c2C1.
What is the InChIKey of (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is XVVRTOJBSPIBOO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-13-21-18(26(25-13)22-23-16-8-4-5-9-17(16)24-22)11-14(12-19(21)27)15-7-3-6-10-20(15)28-2/h3-10,14H,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
(6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 372.43 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 41387170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).