1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one

C18H20F2N2O3 — CID 172888383

IUPAC1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@@H](CC(=O)N2CCc3c(F)ccc(F)c3C2)C1
InChIInChI=1S/C18H20F2N2O3/c1-2-17(23)22-7-8-25-12(10-22)9-18(24)21-6-5-13-14(11-21)16(20)4-3-15(13)19/h2-4,12H,1,5-11H2/t12-/m0/s1
InChIKeyOBLAUMHMCIDOCF-LBPRGKRZSA-N
MW350.37 g/mol
LogP1.65
Rot. Bonds3

About 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one

1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 172888383) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID172888383
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@@H](CC(=O)N2CCc3c(F)ccc(F)c3C2)C1
InChIInChI=1S/C18H20F2N2O3/c1-2-17(23)22-7-8-25-12(10-22)9-18(24)21-6-5-13-14(11-21)16(20)4-3-15(13)19/h2-4,12H,1,5-11H2/t12-/m0/s1
InChIKeyOBLAUMHMCIDOCF-LBPRGKRZSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-prop-2-enoylmorpholin-2-yl)acetic acid
CID 66419978
N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide
CID 172888379
N-[2-(4-chlorophenoxy)ethyl]-2-[(2R)-4-prop-2-enoylmorpholin-2-yl]acetamide
CID 172889633
N-(4-ethylphenyl)-2-[(2R)-4-prop-2-enoylmorpholin-2-yl]acetamide
CID 172889629
1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one
CID 126814843
4-[(3-fluorophenyl)methyl]-N-[(4-prop-2-enoylmorpholin-2-yl)methyl]benzamide
CID 172888597
2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
CID 126794392
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420759
1-methyl-3-[(4-prop-2-enoylmorpholin-2-yl)methyl]urea
CID 139015420
1-[2-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 136572489
2-[4-(2,6-difluoro-3-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82798384
2-[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 115344511

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one (CID 172888383) is 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCO[C@@H](CC(=O)N2CCc3c(F)ccc(F)c3C2)C1.
What is the InChIKey of 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is OBLAUMHMCIDOCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-2-17(23)22-7-8-25-12(10-22)9-18(24)21-6-5-13-14(11-21)16(20)4-3-15(13)19/h2-4,12H,1,5-11H2/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one?
1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 350.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 172888383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).