6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C22H24F2N4O3 — CID 45186718

IUPAC6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1nonc1CN(C)C(=O)C1CC12CCN(C(=O)/C=C/c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C22H24F2N4O3/c1-14-19(26-31-25-14)13-27(2)21(30)16-12-22(16)7-9-28(10-8-22)20(29)6-4-15-3-5-17(23)18(24)11-15/h3-6,11,16H,7-10,12-13H2,1-2H3/b6-4+
InChIKeyLIPVOHATTJPYSZ-GQCTYLIASA-N
MW430.46 g/mol
LogP2.96
Rot. Bonds5

About 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45186718) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45186718
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1nonc1CN(C)C(=O)C1CC12CCN(C(=O)/C=C/c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C22H24F2N4O3/c1-14-19(26-31-25-14)13-27(2)21(30)16-12-22(16)7-9-28(10-8-22)20(29)6-4-15-3-5-17(23)18(24)11-15/h3-6,11,16H,7-10,12-13H2,1-2H3/b6-4+
InChIKeyLIPVOHATTJPYSZ-GQCTYLIASA-N
XLogP2.96
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45186718) is 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1nonc1CN(C)C(=O)C1CC12CCN(C(=O)/C=C/c1ccc(F)c(F)c1)CC2.
What is the InChIKey of 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is LIPVOHATTJPYSZ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-14-19(26-31-25-14)13-27(2)21(30)16-12-22(16)7-9-28(10-8-22)20(29)6-4-15-3-5-17(23)18(24)11-15/h3-6,11,16H,7-10,12-13H2,1-2H3/b6-4+.
What are the key properties of 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45186718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).