(2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one

C25H32FN3O3 — CID 89375159

IUPAC(2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/N)C(=O)N1CCC2(CCN(Cc3cc(F)cc4c3OCOC4)CC2)CC1
InChIInChI=1S/C25H32FN3O3/c1-2-3-19(4-9-27)24(30)29-12-7-25(8-13-29)5-10-28(11-6-25)16-20-14-22(26)15-21-17-31-18-32-23(20)21/h2-4,9,14-15H,1,5-8,10-13,16-18,27H2/b9-4-,19-3+
InChIKeyZGJLOMWLDXZFON-DMAUGHQMSA-N
MW441.55 g/mol
LogP3.48
Rot. Bonds5

About (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one

(2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one (PubChem CID 89375159) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one
PubChem CID89375159
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/N)C(=O)N1CCC2(CCN(Cc3cc(F)cc4c3OCOC4)CC2)CC1
InChIInChI=1S/C25H32FN3O3/c1-2-3-19(4-9-27)24(30)29-12-7-25(8-13-29)5-10-28(11-6-25)16-20-14-22(26)15-21-17-31-18-32-23(20)21/h2-4,9,14-15H,1,5-8,10-13,16-18,27H2/b9-4-,19-3+
InChIKeyZGJLOMWLDXZFON-DMAUGHQMSA-N
XLogP3.48
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one (CID 89375159) is (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one is C=C/C=C(\C=C/N)C(=O)N1CCC2(CCN(Cc3cc(F)cc4c3OCOC4)CC2)CC1.
What is the InChIKey of (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one?
The InChIKey is ZGJLOMWLDXZFON-DMAUGHQMSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-2-3-19(4-9-27)24(30)29-12-7-25(8-13-29)5-10-28(11-6-25)16-20-14-22(26)15-21-17-31-18-32-23(20)21/h2-4,9,14-15H,1,5-8,10-13,16-18,27H2/b9-4-,19-3+.
What are the key properties of (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one?
(2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one has a molecular weight of 441.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-2-aminoethenyl]-1-[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 89375159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).