methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate

C18H20N2O6 — CID 146099543

IUPACmethyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CC(C(=O)N2CCOCC2)Oc2ccccc21
InChIInChI=1S/C18H20N2O6/c1-24-17(22)7-6-16(21)20-12-15(18(23)19-8-10-25-11-9-19)26-14-5-3-2-4-13(14)20/h2-7,15H,8-12H2,1H3/b7-6+
InChIKeyRFCCOBQTQLPOKK-VOTSOKGWSA-N
MW360.37 g/mol
LogP0.37
Rot. Bonds3

About methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate

methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate (PubChem CID 146099543) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate
PubChem CID146099543
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CC(C(=O)N2CCOCC2)Oc2ccccc21
InChIInChI=1S/C18H20N2O6/c1-24-17(22)7-6-16(21)20-12-15(18(23)19-8-10-25-11-9-19)26-14-5-3-2-4-13(14)20/h2-7,15H,8-12H2,1H3/b7-6+
InChIKeyRFCCOBQTQLPOKK-VOTSOKGWSA-N
XLogP0.37
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
CID 24506230
2-cyclohexylidene-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 56799024
(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 9239473
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
[(2R)-4-(4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 9246660
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
[4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 24506158
2-(3-methoxyphenyl)-1-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 27446738
[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446758
[(2S)-4-(3,5-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446728
morpholin-4-yl-[(2R)-4-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 27446701
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate (CID 146099543) is methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CC(C(=O)N2CCOCC2)Oc2ccccc21.
What is the InChIKey of methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate?
The InChIKey is RFCCOBQTQLPOKK-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-24-17(22)7-6-16(21)20-12-15(18(23)19-8-10-25-11-9-19)26-14-5-3-2-4-13(14)20/h2-7,15H,8-12H2,1H3/b7-6+.
What are the key properties of methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate?
methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 146099543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).