6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one

C62H79N9O9 — CID 167572338

IUPAC6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one
SMILESCN(C)CCn1c(=O)oc2cc(C3CCNC(C)(C)C3)ccc21.Cn1c(=O)oc2cc(C3CC4CCC(C3)N4)ccc21.Cn1c(=O)oc2cc(C3CCNC(=O)C3)ccc21.Cn1c(=O)oc2cc(C3CCNC4(CCC4)C3)ccc21
InChIInChI=1S/C18H27N3O2.C16H20N2O2.C15H18N2O2.C13H14N2O3/c1-18(2)12-14(7-8-19-18)13-5-6-15-16(11-13)23-17(22)21(15)10-9-20(3)4;1-18-13-4-3-11(9-14(13)20-15(18)19)12-5-8-17-16(10-12)6-2-7-16;1-17-13-5-2-9(8-14(13)19-15(17)18)10-6-11-3-4-12(7-10)16-11;1-15-10-3-2-8(6-11(10)18-13(15)17)9-4-5-14-12(16)7-9/h5-6,11,14,19H,7-10,12H2,1-4H3;3-4,9,12,17H,2,5-8,10H2,1H3;2,5,8,10-12,16H,3-4,6-7H2,1H3;2-3,6,9H,4-5,7H2,1H3,(H,14,16)
InChIKeyGBLXBANITYTNGT-UHFFFAOYSA-N
MW1094.37 g/mol
LogP8.18
Rot. Bonds7

About 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one

6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one (PubChem CID 167572338) has the molecular formula C62H79N9O9 and a molecular weight of 1094.37 g/mol. Its IUPAC name is 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one
PubChem CID167572338
Molecular FormulaC62H79N9O9
Molecular Weight1094.37 g/mol
Exact Mass1093.60
IUPAC Name6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one
SMILESCN(C)CCn1c(=O)oc2cc(C3CCNC(C)(C)C3)ccc21.Cn1c(=O)oc2cc(C3CC4CCC(C3)N4)ccc21.Cn1c(=O)oc2cc(C3CCNC(=O)C3)ccc21.Cn1c(=O)oc2cc(C3CCNC4(CCC4)C3)ccc21
InChIInChI=1S/C18H27N3O2.C16H20N2O2.C15H18N2O2.C13H14N2O3/c1-18(2)12-14(7-8-19-18)13-5-6-15-16(11-13)23-17(22)21(15)10-9-20(3)4;1-18-13-4-3-11(9-14(13)20-15(18)19)12-5-8-17-16(10-12)6-2-7-16;1-17-13-5-2-9(8-14(13)19-15(17)18)10-6-11-3-4-12(7-10)16-11;1-15-10-3-2-8(6-11(10)18-13(15)17)9-4-5-14-12(16)7-9/h5-6,11,14,19H,7-10,12H2,1-4H3;3-4,9,12,17H,2,5-8,10H2,1H3;2,5,8,10-12,16H,3-4,6-7H2,1H3;2-3,6,9H,4-5,7H2,1H3,(H,14,16)
InChIKeyGBLXBANITYTNGT-UHFFFAOYSA-N
XLogP8.18
TPSA208.99 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.37
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 157257899
ethane;6-methylidene-3-(3-methyl-2-oxo-4-phenylimidazolidin-1-yl)piperidin-2-one;6-methylidene-3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-2-one;bis(6-methylidene-3-(2-oxo-4-phenyl-3-propan-2-ylimidazolidin-1-yl)piperidin-2-one);3-(6-methylidene-2-oxopiperidin-3-yl)-1,3-benzoxazol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-3H-indol-2-one;3-(6-methylidene-2-oxopiperidin-3-yl)-5-phenyl-1,3-oxazolidin-2-one;6-methylidene-3-(2-oxo-3-propan-2-ylimidazol-1-yl)piperidin-2-one;pentakis(2-methylpropane)
CID 164954923
ethane;6-methylidene-3-(3-methyl-2-oxo-4-phenylimidazolidin-1-yl)piperidin-2-one;bis(6-methylidene-3-(2-oxo-4-phenyl-3-propan-2-ylimidazolidin-1-yl)piperidin-2-one);3-(6-methylidene-2-oxopiperidin-3-yl)-1,3-benzoxazol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-3H-indol-2-one;3-(6-methylidene-2-oxopiperidin-3-yl)-5-phenyl-1,3-oxazolidin-2-one;6-methylidene-3-(2-oxo-3-propan-2-ylimidazol-1-yl)piperidin-2-one;tetrakis(2-methylpropane)
CID 165067283
6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-cyclohexyl-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-[(2R)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-[(2S)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-(2-methylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxa-5-azaspiro[3.5]nonan-8-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-4-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-5-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-7-piperidin-4-yl-1,3-benzoxazol-2-one;3-(1-methylpiperidin-4-yl)-6-piperidin-4-yl-1,3-benzoxazol-2-one
CID 167535939
tert-butyl 2,2-dimethyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl (2R)-2-methyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperidine-1-carboxylate;tert-butyl 2-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate
CID 167553620
CID 167553872
CID 167553872
6-cyclohexyl-3-methyl-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-[(2R)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-[(2S)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-(2-methylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-4-piperidin-4-yl-1,3-benzoxazol-2-one
CID 167564020
Benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-morpholin-3-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-2-yl-1,3-benzoxazol-2-one;3-methyl-6-pyrrolidin-2-yl-1,3-benzoxazol-2-one
CID 167565384
Benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one
CID 167577794
6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;3-methyl-5-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-7-piperidin-4-yl-1,3-benzoxazol-2-one;3-(1-methylpiperidin-4-yl)-6-piperidin-4-yl-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one
CID 167583770
1-(6-methylidene-2-oxopiperidin-3-yl)-3-propan-2-ylbenzimidazol-2-one;3-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-yl-1,3-benzoxazol-2-one;3-(6-methylidene-2-oxopiperidin-3-yl)-7-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-5-propan-2-ylbenzimidazol-2-one;3-methyl-1-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-4-propan-2-ylbenzimidazol-2-one;3-methyl-1-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-propan-2-ylbenzimidazol-2-one;3-methyl-1-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-5-propan-2-ylbenzimidazol-2-one;3-methyl-1-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-5-propan-2-ylbenzimidazol-2-one;3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-4-propan-2-ylbenzimidazol-2-one;3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-5-propan-2-ylbenzimidazol-2-one
CID 167600021
benzyl 3,3-dimethyl-5-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3H-1,3-benzoxazol-2-one;6-morpholin-3-yl-3H-1,3-benzoxazol-2-one;6-piperidin-2-yl-3H-1,3-benzoxazol-2-one
CID 167669193

Frequently Asked Questions

What is the IUPAC name of 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one (CID 167572338) is 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one is CN(C)CCn1c(=O)oc2cc(C3CCNC(C)(C)C3)ccc21.Cn1c(=O)oc2cc(C3CC4CCC(C3)N4)ccc21.Cn1c(=O)oc2cc(C3CCNC(=O)C3)ccc21.Cn1c(=O)oc2cc(C3CCNC4(CCC4)C3)ccc21.
What is the InChIKey of 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one?
The InChIKey is GBLXBANITYTNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C16H20N2O2.C15H18N2O2.C13H14N2O3/c1-18(2)12-14(7-8-19-18)13-5-6-15-16(11-13)23-17(22)21(15)10-9-20(3)4;1-18-13-4-3-11(9-14(13)20-15(18)19)12-5-8-17-16(10-12)6-2-7-16;1-17-13-5-2-9(8-14(13)19-15(17)18)10-6-11-3-4-12(7-10)16-11;1-15-10-3-2-8(6-11(10)18-13(15)17)9-4-5-14-12(16)7-9/h5-6,11,14,19H,7-10,12H2,1-4H3;3-4,9,12,17H,2,5-8,10H2,1H3;2,5,8,10-12,16H,3-4,6-7H2,1H3;2-3,6,9H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one?
6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one has a molecular weight of 1094.37 g/mol, XLogP of 8.18, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 167572338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).