4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one

C25H26N4O4 — CID 175874439

IUPAC4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3cn(-c4ccc5c(c4)N(C)CO5)cn3)CCO2)ccc2c1COC2=O
InChIInChI=1S/C25H26N4O4/c1-16-19(4-5-20-21(16)13-32-25(20)30)24-12-28(7-8-31-24)10-17-11-29(14-26-17)18-3-6-23-22(9-18)27(2)15-33-23/h3-6,9,11,14,24H,7-8,10,12-13,15H2,1-2H3/t24-/m0/s1
InChIKeyPRGGNXSCRXGAKN-DEOSSOPVSA-N
MW446.51 g/mol
LogP3.21
Rot. Bonds4

About 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one

4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one (PubChem CID 175874439) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
PubChem CID175874439
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3cn(-c4ccc5c(c4)N(C)CO5)cn3)CCO2)ccc2c1COC2=O
InChIInChI=1S/C25H26N4O4/c1-16-19(4-5-20-21(16)13-32-25(20)30)24-12-28(7-8-31-24)10-17-11-29(14-26-17)18-3-6-23-22(9-18)27(2)15-33-23/h3-6,9,11,14,24H,7-8,10,12-13,15H2,1-2H3/t24-/m0/s1
InChIKeyPRGGNXSCRXGAKN-DEOSSOPVSA-N
XLogP3.21
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 137350801
4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 146461878
4-methyl-5-[(2R)-4-[[6-(3-methylphenyl)-3-pyridinyl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 170169578
3-methyl-5-[5-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]-2-pyridinyl]-1,3-benzoxazol-2-one
CID 137350501
6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137350610
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
4-methoxy-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
CID 137351126
3-methyl-5-[5-[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholine-4-carbonyl]-1,3-thiazol-2-yl]-1,3-benzoxazol-2-one
CID 137350522
5-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90345420
(2R)-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-[(1-methylimidazol-4-yl)methyl]morpholine
CID 125017680
5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 90350476
4-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 128991953

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one (CID 175874439) is 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN(Cc3cn(-c4ccc5c(c4)N(C)CO5)cn3)CCO2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is PRGGNXSCRXGAKN-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-19(4-5-20-21(16)13-32-25(20)30)24-12-28(7-8-31-24)10-17-11-29(14-26-17)18-3-6-23-22(9-18)27(2)15-33-23/h3-6,9,11,14,24H,7-8,10,12-13,15H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 446.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 175874439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).