N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide

C16H18BrFN2O3 — CID 139007875

IUPACN-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H18BrFN2O3/c1-2-15(21)19-6-5-16(22)20-7-8-23-14(10-20)11-3-4-13(18)12(17)9-11/h2-4,9,14H,1,5-8,10H2,(H,19,21)
InChIKeyVXCMGKYQXUPDLA-UHFFFAOYSA-N
MW385.23 g/mol
LogP2.18
Rot. Bonds5

About N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide

N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide (PubChem CID 139007875) has the molecular formula C16H18BrFN2O3 and a molecular weight of 385.23 g/mol. Its IUPAC name is N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide
PubChem CID139007875
Molecular FormulaC16H18BrFN2O3
Molecular Weight385.23 g/mol
Exact Mass384.05
IUPAC NameN-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H18BrFN2O3/c1-2-15(21)19-6-5-16(22)20-7-8-23-14(10-20)11-3-4-13(18)12(17)9-11/h2-4,9,14H,1,5-8,10H2,(H,19,21)
InChIKeyVXCMGKYQXUPDLA-UHFFFAOYSA-N
XLogP2.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413662
3-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119315236
N-[3-[2-(3-chlorophenyl)morpholin-4-yl]-3-oxopropyl]acetamide
CID 110355151
N-[3-[(2R)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-oxopropyl]acetamide
CID 95549089
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315578
N-[4-[2-(3,4-difluorophenyl)morpholine-4-carbonyl]cyclohexyl]prop-2-enamide
CID 172888533
[3-[(2R)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-oxopropyl]urea
CID 95525209
3-(cyclopropylamino)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 60964272
3-amino-1-[2-(3-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119315907
N-[3-oxo-3-[(2R)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 31414440
N-[3-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]methanesulfonamide
CID 94023065
2-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315238

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide (CID 139007875) is N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide is C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide?
The InChIKey is VXCMGKYQXUPDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-2-15(21)19-6-5-16(22)20-7-8-23-14(10-20)11-3-4-13(18)12(17)9-11/h2-4,9,14H,1,5-8,10H2,(H,19,21).
What are the key properties of N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide?
N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide has a molecular weight of 385.23 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 139007875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).