methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate

C24H26FN3O5 — CID 143126544

IUPACmethyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate
SMILESC=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]cc(C(=O)OC)ccc(F)c2C)CC1
InChIInChI=1S/C24H26FN3O5/c1-5-7-17(6-2)22(30)27-10-12-28(13-11-27)23(31)21(29)19-15-26-14-18(24(32)33-4)8-9-20(25)16(19)3/h5-9,14-15,26H,1-2,10-13H2,3-4H3/b9-8-,17-7+,18-14+,19-15+,20-16+
InChIKeyRISNPHUTTUHSHR-FFWFSYCTSA-N
MW455.49 g/mol
LogP2.53
Rot. Bonds6

About methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate

methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate (PubChem CID 143126544) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate
PubChem CID143126544
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Namemethyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate
SMILESC=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]cc(C(=O)OC)ccc(F)c2C)CC1
InChIInChI=1S/C24H26FN3O5/c1-5-7-17(6-2)22(30)27-10-12-28(13-11-27)23(31)21(29)19-15-26-14-18(24(32)33-4)8-9-20(25)16(19)3/h5-9,14-15,26H,1-2,10-13H2,3-4H3/b9-8-,17-7+,18-14+,19-15+,20-16+
InChIKeyRISNPHUTTUHSHR-FFWFSYCTSA-N
XLogP2.53
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 143573427
ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane
CID 143918857
1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 142032724
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204
ethane;methyl 1H-pyrrole-3-carboxylate
CID 169144888
CID 170307924
CID 170307924
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109144
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate?
The IUPAC name of methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate (CID 143126544) is methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate.
What is the SMILES notation for methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate?
The canonical SMILES for methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate is C=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]cc(C(=O)OC)ccc(F)c2C)CC1.
What is the InChIKey of methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate?
The InChIKey is RISNPHUTTUHSHR-FFWFSYCTSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-5-7-17(6-2)22(30)27-10-12-28(13-11-27)23(31)21(29)19-15-26-14-18(24(32)33-4)8-9-20(25)16(19)3/h5-9,14-15,26H,1-2,10-13H2,3-4H3/b9-8-,17-7+,18-14+,19-15+,20-16+.
What are the key properties of methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate?
methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate is sourced from PubChem (CID 143126544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).