[5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate

C21H25BrN4O5 — CID 91240891

IUPAC[5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate
SMILESCc1cc(C(=O)N2CCc3onc(OC(=O)NCCN4CCOCC4)c3C2)ccc1Br
InChIInChI=1S/C21H25BrN4O5/c1-14-12-15(2-3-17(14)22)20(27)26-6-4-18-16(13-26)19(24-31-18)30-21(28)23-5-7-25-8-10-29-11-9-25/h2-3,12H,4-11,13H2,1H3,(H,23,28)
InChIKeyJEXLPGAGLWYGCA-UHFFFAOYSA-N
MW493.36 g/mol
LogP2.36
Rot. Bonds5

About [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate

[5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 91240891) has the molecular formula C21H25BrN4O5 and a molecular weight of 493.36 g/mol. Its IUPAC name is [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Name[5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate
PubChem CID91240891
Molecular FormulaC21H25BrN4O5
Molecular Weight493.36 g/mol
Exact Mass492.10
IUPAC Name[5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate
SMILESCc1cc(C(=O)N2CCc3onc(OC(=O)NCCN4CCOCC4)c3C2)ccc1Br
InChIInChI=1S/C21H25BrN4O5/c1-14-12-15(2-3-17(14)22)20(27)26-6-4-18-16(13-26)19(24-31-18)30-21(28)23-5-7-25-8-10-29-11-9-25/h2-3,12H,4-11,13H2,1H3,(H,23,28)
InChIKeyJEXLPGAGLWYGCA-UHFFFAOYSA-N
XLogP2.36
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate with MolForge

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Related Compounds

5-(4-bromo-3-methylbenzoyl)-N-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 11951010
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
2-(N-acetyl-4-bromo-3-methylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113178152
(4-bromo-3-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115771056
3-iodo-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 134052243
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 109053296
4-(4-bromo-3-methylbenzoyl)-N-ethylpiperazine-1-carboxamide
CID 115769535
N'-(5-methyl-1,2-oxazol-3-yl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588555
3-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 103706316
[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 90884518

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate (CID 91240891) is [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate is Cc1cc(C(=O)N2CCc3onc(OC(=O)NCCN4CCOCC4)c3C2)ccc1Br.
What is the InChIKey of [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is JEXLPGAGLWYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O5/c1-14-12-15(2-3-17(14)22)20(27)26-6-4-18-16(13-26)19(24-31-18)30-21(28)23-5-7-25-8-10-29-11-9-25/h2-3,12H,4-11,13H2,1H3,(H,23,28).
What are the key properties of [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
[5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 493.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromo-3-methylbenzoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 91240891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).