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

C22H27F2N3O3 — CID 138375342

IUPAC6-but-3-enyl-4-[3,4-difluoro-5-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCN1CC(c2cc(F)c(F)c(C(=O)N3CCOCC3)c2)C2CCNC2C1=O
InChIInChI=1S/C22H27F2N3O3/c1-2-3-6-27-13-17(15-4-5-25-20(15)22(27)29)14-11-16(19(24)18(23)12-14)21(28)26-7-9-30-10-8-26/h2,11-12,15,17,20,25H,1,3-10,13H2
InChIKeyQUOJZVPUVDUGKX-UHFFFAOYSA-N
MW419.47 g/mol
LogP1.92
Rot. Bonds5

About 6-but-3-enyl-4-[3,4-difluoro-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-[3,4-difluoro-5-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 138375342) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is 6-but-3-enyl-4-[3,4-difluoro-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-[3,4-difluoro-5-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID138375342
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name6-but-3-enyl-4-[3,4-difluoro-5-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCN1CC(c2cc(F)c(F)c(C(=O)N3CCOCC3)c2)C2CCNC2C1=O
InChIInChI=1S/C22H27F2N3O3/c1-2-3-6-27-13-17(15-4-5-25-20(15)22(27)29)14-11-16(19(24)18(23)12-14)21(28)26-7-9-30-10-8-26/h2,11-12,15,17,20,25H,1,3-10,13H2
InChIKeyQUOJZVPUVDUGKX-UHFFFAOYSA-N
XLogP1.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.92
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-[3,4-difluoro-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

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
(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
2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 73776798
N-({1-[(4-Fluorophenyl)methyl]piperidin-4-YL}methyl)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)pentanamide
CID 16020520
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 44299235
2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 46226101
(R)-N-(2-(1-(2-(1-(2,5-difluorobenzoyl)piperidin-4-yl)ethyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 46884856
N-(2-oxo-2-((3S,4S)-1-(cis-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-ylamino)ethyl)-3-(trifluoromethyl)benzamide
CID 52941377
N-(2-((3S,4S)-4-butoxy-1-(cis-4-phenylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 52950180
2-[3-Methyl-1-(morpholinocarbonyl)butyl]-1-isoindolinone
CID 4355783

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-4-[3,4-difluoro-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-[3,4-difluoro-5-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 138375342) is 6-but-3-enyl-4-[3,4-difluoro-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-[3,4-difluoro-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-[3,4-difluoro-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)c(F)c(C(=O)N3CCOCC3)c2)C2CCNC2C1=O.
What is the InChIKey of 6-but-3-enyl-4-[3,4-difluoro-5-(morpholine-4-carbonyl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is QUOJZVPUVDUGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-2-3-6-27-13-17(15-4-5-25-20(15)22(27)29)14-11-16(19(24)18(23)12-14)21(28)26-7-9-30-10-8-26/h2,11-12,15,17,20,25H,1,3-10,13H2.
What are the key properties of 6-but-3-enyl-4-[3,4-difluoro-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-[3,4-difluoro-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 419.47 g/mol, XLogP of 1.92, 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-[3,4-difluoro-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 138375342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).