7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one

C77H73N9O7 — CID 161256395

IUPAC7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(O)cccc2n1Cc1ccccc1.O=c1[nH]c2c(OC3CN(C(c4ccccc4)c4ccccc4)C3)cccc2n1Cc1ccccc1.O=c1[nH]c2c(OC3CNC3)cccc2n1Cc1ccccc1.OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H27N3O2.C17H17N3O2.C16H17NO.C14H12N2O2/c34-30-31-28-26(33(30)19-22-11-4-1-5-12-22)17-10-18-27(28)35-25-20-32(21-25)29(23-13-6-2-7-14-23)24-15-8-3-9-16-24;21-17-19-16-14(20(17)11-12-5-2-1-3-6-12)7-4-8-15(16)22-13-9-18-10-13;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;17-12-8-4-7-11-13(12)15-14(18)16(11)9-10-5-2-1-3-6-10/h1-18,25,29H,19-21H2,(H,31,34);1-8,13,18H,9-11H2,(H,19,21);1-10,15-16,18H,11-12H2;1-8,17H,9H2,(H,15,18)
InChIKeyVBYYUZIUFKCFME-UHFFFAOYSA-N
MW1236.49 g/mol
LogP11.49
Rot. Bonds16

About 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one

7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one (PubChem CID 161256395) has the molecular formula C77H73N9O7 and a molecular weight of 1236.49 g/mol. Its IUPAC name is 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one
PubChem CID161256395
Molecular FormulaC77H73N9O7
Molecular Weight1236.49 g/mol
Exact Mass1235.56
IUPAC Name7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(O)cccc2n1Cc1ccccc1.O=c1[nH]c2c(OC3CN(C(c4ccccc4)c4ccccc4)C3)cccc2n1Cc1ccccc1.O=c1[nH]c2c(OC3CNC3)cccc2n1Cc1ccccc1.OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H27N3O2.C17H17N3O2.C16H17NO.C14H12N2O2/c34-30-31-28-26(33(30)19-22-11-4-1-5-12-22)17-10-18-27(28)35-25-20-32(21-25)29(23-13-6-2-7-14-23)24-15-8-3-9-16-24;21-17-19-16-14(20(17)11-12-5-2-1-3-6-12)7-4-8-15(16)22-13-9-18-10-13;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;17-12-8-4-7-11-13(12)15-14(18)16(11)9-10-5-2-1-3-6-10/h1-18,25,29H,19-21H2,(H,31,34);1-8,13,18H,9-11H2,(H,19,21);1-10,15-16,18H,11-12H2;1-8,17H,9H2,(H,15,18)
InChIKeyVBYYUZIUFKCFME-UHFFFAOYSA-N
XLogP11.49
TPSA190.80 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.49
LogP ≤ 511.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one with MolForge

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Related Compounds

1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine
CID 161361282
3-benzyl-7-propoxy-1H-benzimidazol-2-one
CID 91806779
3-[(2-bromophenyl)methyl]-7-hydroxy-1H-benzimidazol-2-one
CID 117206708
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
7-chloro-3-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117206660
3-[(4-fluorophenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206721
3-[(4-hydroxyphenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206724
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
2-(1-benzhydrylazetidin-3-yl)oxyethanol
CID 142434667
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
8-benzyl-2-[bis(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-6-ol
CID 118962915
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544

Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one?
The IUPAC name of 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one (CID 161256395) is 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one.
What is the SMILES notation for 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one?
The canonical SMILES for 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one is O=c1[nH]c2c(O)cccc2n1Cc1ccccc1.O=c1[nH]c2c(OC3CN(C(c4ccccc4)c4ccccc4)C3)cccc2n1Cc1ccccc1.O=c1[nH]c2c(OC3CNC3)cccc2n1Cc1ccccc1.OC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one?
The InChIKey is VBYYUZIUFKCFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2.C17H17N3O2.C16H17NO.C14H12N2O2/c34-30-31-28-26(33(30)19-22-11-4-1-5-12-22)17-10-18-27(28)35-25-20-32(21-25)29(23-13-6-2-7-14-23)24-15-8-3-9-16-24;21-17-19-16-14(20(17)11-12-5-2-1-3-6-12)7-4-8-15(16)22-13-9-18-10-13;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;17-12-8-4-7-11-13(12)15-14(18)16(11)9-10-5-2-1-3-6-10/h1-18,25,29H,19-21H2,(H,31,34);1-8,13,18H,9-11H2,(H,19,21);1-10,15-16,18H,11-12H2;1-8,17H,9H2,(H,15,18).
What are the key properties of 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one?
7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one has a molecular weight of 1236.49 g/mol, XLogP of 11.49, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one is sourced from PubChem (CID 161256395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).