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

C22H28FN3O3 — CID 138375346

IUPAC6-but-3-enyl-4-[3-fluoro-5-(morpholine-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)N3CCOCC3)c2)C2CCNC2C1=O
InChIInChI=1S/C22H28FN3O3/c1-2-3-6-26-14-19(18-4-5-24-20(18)22(26)28)15-11-16(13-17(23)12-15)21(27)25-7-9-29-10-8-25/h2,11-13,18-20,24H,1,3-10,14H2
InChIKeyPHFCTECBZHEHTJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.78
Rot. Bonds5

About 6-but-3-enyl-4-[3-fluoro-5-(morpholine-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-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 138375346) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 6-but-3-enyl-4-[3-fluoro-5-(morpholine-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-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID138375346
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name6-but-3-enyl-4-[3-fluoro-5-(morpholine-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)N3CCOCC3)c2)C2CCNC2C1=O
InChIInChI=1S/C22H28FN3O3/c1-2-3-6-26-14-19(18-4-5-24-20(18)22(26)28)15-11-16(13-17(23)12-15)21(27)25-7-9-29-10-8-25/h2,11-13,18-20,24H,1,3-10,14H2
InChIKeyPHFCTECBZHEHTJ-UHFFFAOYSA-N
XLogP1.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.78
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-(morpholine-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

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2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindole-4-carboxamide
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N-({1-[(4-Fluorophenyl)methyl]piperidin-4-YL}methyl)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)pentanamide
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CID 46226102
N-(2-oxo-2-((3S,4S)-1-(cis-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-ylamino)ethyl)-3-(trifluoromethyl)benzamide
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2-[3-Methyl-1-(morpholinocarbonyl)butyl]-1-isoindolinone
CID 4355783
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-phenylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-4-[3-fluoro-5-(morpholine-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-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 138375346) is 6-but-3-enyl-4-[3-fluoro-5-(morpholine-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-(morpholine-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-(morpholine-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)N3CCOCC3)c2)C2CCNC2C1=O.
What is the InChIKey of 6-but-3-enyl-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is PHFCTECBZHEHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-2-3-6-26-14-19(18-4-5-24-20(18)22(26)28)15-11-16(13-17(23)12-15)21(27)25-7-9-29-10-8-25/h2,11-13,18-20,24H,1,3-10,14H2.
What are the key properties of 6-but-3-enyl-4-[3-fluoro-5-(morpholine-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-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 401.48 g/mol, XLogP of 1.78, 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-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 138375346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).