6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C23H30FN3O3 — CID 138375343

IUPAC6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCN1CC(c2cc(F)cc(C(=O)N3CCOCC3C)c2)C2CCNC2C1=O
InChIInChI=1S/C23H30FN3O3/c1-3-4-7-26-13-20(19-5-6-25-21(19)23(26)29)16-10-17(12-18(24)11-16)22(28)27-8-9-30-14-15(27)2/h3,10-12,15,19-21,25H,1,4-9,13-14H2,2H3
InChIKeyDBRAUJUFYMKAAJ-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.17
Rot. Bonds5

About 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 138375343) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID138375343
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCN1CC(c2cc(F)cc(C(=O)N3CCOCC3C)c2)C2CCNC2C1=O
InChIInChI=1S/C23H30FN3O3/c1-3-4-7-26-13-20(19-5-6-25-21(19)23(26)29)16-10-17(12-18(24)11-16)22(28)27-8-9-30-14-15(27)2/h3,10-12,15,19-21,25H,1,4-9,13-14H2,2H3
InChIKeyDBRAUJUFYMKAAJ-UHFFFAOYSA-N
XLogP2.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide
CID 11585987
N-(2-((3S,4S)-4-ethoxy-1-(cis-4-phenylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 50925394
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 3958817
N-(2-keto-2-morpholino-ethyl)-3-methyl-benzamide
CID 16608759
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10415869
(2S)-N-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 10747107
N-[1-[4-(4-fluorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889002
2-[1-(2-methoxyethyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67194062
N-butyl-2-[2-(4-fluorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68775141
2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 73776798
ethyl 4-({[2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindol-4-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate
CID 5308045
1-benzoyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide
CID 5459694

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 138375343) is 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is C=CCCN1CC(c2cc(F)cc(C(=O)N3CCOCC3C)c2)C2CCNC2C1=O.
What is the InChIKey of 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is DBRAUJUFYMKAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-3-4-7-26-13-20(19-5-6-25-21(19)23(26)29)16-10-17(12-18(24)11-16)22(28)27-8-9-30-14-15(27)2/h3,10-12,15,19-21,25H,1,4-9,13-14H2,2H3.
What are the key properties of 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 415.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-4-[3-fluoro-5-(3-methylmorpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 138375343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).