methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate

C17H22N4O6 — CID 155341907

IUPACmethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)c2nonc2c1N1CCOCC1
InChIInChI=1S/C17H22N4O6/c1-17(2,3)26-16(23)18-11-9-10(15(22)24-4)14(13-12(11)19-27-20-13)21-5-7-25-8-6-21/h9H,5-8H2,1-4H3,(H,18,23)
InChIKeyPONXNPVBSBFENB-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.19
Rot. Bonds3

About methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate

methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate (PubChem CID 155341907) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
PubChem CID155341907
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Namemethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)c2nonc2c1N1CCOCC1
InChIInChI=1S/C17H22N4O6/c1-17(2,3)26-16(23)18-11-9-10(15(22)24-4)14(13-12(11)19-27-20-13)21-5-7-25-8-6-21/h9H,5-8H2,1-4H3,(H,18,23)
InChIKeyPONXNPVBSBFENB-UHFFFAOYSA-N
XLogP2.19
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate with MolForge

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Related Compounds

methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
CID 155730948
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189
methyl 6-amino-2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 67356334
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 121364706
tert-butyl N-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]-1,3-thiazol-2-yl]carbamate
CID 164769747
tert-butyl N-[6-(2-morpholin-4-ylanilino)-3-pyridinyl]carbamate
CID 113021128
4-methoxy-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17174256
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216
tert-butyl N-(5-chloro-3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate
CID 139405218
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
The IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate (CID 155341907) is methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate.
What is the SMILES notation for methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
The canonical SMILES for methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate is COC(=O)c1cc(NC(=O)OC(C)(C)C)c2nonc2c1N1CCOCC1.
What is the InChIKey of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
The InChIKey is PONXNPVBSBFENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-17(2,3)26-16(23)18-11-9-10(15(22)24-4)14(13-12(11)19-27-20-13)21-5-7-25-8-6-21/h9H,5-8H2,1-4H3,(H,18,23).
What are the key properties of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate is sourced from PubChem (CID 155341907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).