(2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal

C21H28FN3O4 — CID 155239696

IUPAC(2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal
SMILES[H]/N=C(CN1CC2(CCN(CC/C(C=C)=C/C=O)CC2)OC(C)C1=O)\C(F)=C/C=O
InChIInChI=1S/C21H28FN3O4/c1-3-17(5-12-26)4-9-24-10-7-21(8-11-24)15-25(20(28)16(2)29-21)14-19(23)18(22)6-13-27/h3,5-6,12-13,16,23H,1,4,7-11,14-15H2,2H3/b17-5+,18-6+,23-19-
InChIKeyCGMCEEMMYMFWHI-XWROIOCVSA-N
MW405.47 g/mol
LogP1.84
Rot. Bonds9

About (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal

(2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal (PubChem CID 155239696) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal
PubChem CID155239696
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name(2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal
SMILES[H]/N=C(CN1CC2(CCN(CC/C(C=C)=C/C=O)CC2)OC(C)C1=O)\C(F)=C/C=O
InChIInChI=1S/C21H28FN3O4/c1-3-17(5-12-26)4-9-24-10-7-21(8-11-24)15-25(20(28)16(2)29-21)14-19(23)18(22)6-13-27/h3,5-6,12-13,16,23H,1,4,7-11,14-15H2,2H3/b17-5+,18-6+,23-19-
InChIKeyCGMCEEMMYMFWHI-XWROIOCVSA-N
XLogP1.84
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal?
The IUPAC name of (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal (CID 155239696) is (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal.
What is the SMILES notation for (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal?
The canonical SMILES for (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal is [H]/N=C(CN1CC2(CCN(CC/C(C=C)=C/C=O)CC2)OC(C)C1=O)\C(F)=C/C=O.
What is the InChIKey of (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal?
The InChIKey is CGMCEEMMYMFWHI-XWROIOCVSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-3-17(5-12-26)4-9-24-10-7-21(8-11-24)15-25(20(28)16(2)29-21)14-19(23)18(22)6-13-27/h3,5-6,12-13,16,23H,1,4,7-11,14-15H2,2H3/b17-5+,18-6+,23-19-.
What are the key properties of (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal?
(2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal has a molecular weight of 405.47 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[2-[4-[(E)-3-fluoro-2-imino-5-oxopent-3-enyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]penta-2,4-dienal is sourced from PubChem (CID 155239696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).