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

C23H29F2N3O3 — CID 138375286

IUPAC6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/CN1CC(c2ccc(C(=O)N3CCOCC3)c(F)c2F)C2CC(C)NC2C1=O
InChIInChI=1S/C23H29F2N3O3/c1-3-4-7-28-13-18(17-12-14(2)26-21(17)23(28)30)15-5-6-16(20(25)19(15)24)22(29)27-8-10-31-11-9-27/h3-6,14,17-18,21,26H,7-13H2,1-2H3/b4-3+
InChIKeyZKXUBRBTFYVJTG-ONEGZZNKSA-N
MW433.50 g/mol
LogP2.31
Rot. Bonds4

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

6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 138375286) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID138375286
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC Name6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/CN1CC(c2ccc(C(=O)N3CCOCC3)c(F)c2F)C2CC(C)NC2C1=O
InChIInChI=1S/C23H29F2N3O3/c1-3-4-7-28-13-18(17-12-14(2)26-21(17)23(28)30)15-5-6-16(20(25)19(15)24)22(29)27-8-10-31-11-9-27/h3-6,14,17-18,21,26H,7-13H2,1-2H3/b4-3+
InChIKeyZKXUBRBTFYVJTG-ONEGZZNKSA-N
XLogP2.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 138375286) is 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is C/C=C/CN1CC(c2ccc(C(=O)N3CCOCC3)c(F)c2F)C2CC(C)NC2C1=O.
What is the InChIKey of 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is ZKXUBRBTFYVJTG-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-3-4-7-28-13-18(17-12-14(2)26-21(17)23(28)30)15-5-6-16(20(25)19(15)24)22(29)27-8-10-31-11-9-27/h3-6,14,17-18,21,26H,7-13H2,1-2H3/b4-3+.
What are the key properties of 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 433.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-4-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 138375286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).