(9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde

C16H19BrF2N2O2 — CID 167457415

IUPAC(9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde
SMILESCC(/C=C(\C)Br)=C1\C(=O)NC2(CCC3(CC2)CC3(F)F)N1C=O
InChIInChI=1S/C16H19BrF2N2O2/c1-10(7-11(2)17)12-13(23)20-15(21(12)9-22)5-3-14(4-6-15)8-16(14,18)19/h7,9H,3-6,8H2,1-2H3,(H,20,23)/b11-7+,12-10-
InChIKeyVEQZVWASGAVPPZ-LBNSGORRSA-N
MW389.24 g/mol
LogP3.44
Rot. Bonds2

About (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde

(9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde (PubChem CID 167457415) has the molecular formula C16H19BrF2N2O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde.

Molecular Properties

Compound Name(9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde
PubChem CID167457415
Molecular FormulaC16H19BrF2N2O2
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Name(9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde
SMILESCC(/C=C(\C)Br)=C1\C(=O)NC2(CCC3(CC2)CC3(F)F)N1C=O
InChIInChI=1S/C16H19BrF2N2O2/c1-10(7-11(2)17)12-13(23)20-15(21(12)9-22)5-3-14(4-6-15)8-16(14,18)19/h7,9H,3-6,8H2,1-2H3,(H,20,23)/b11-7+,12-10-
InChIKeyVEQZVWASGAVPPZ-LBNSGORRSA-N
XLogP3.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde?
The IUPAC name of (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde (CID 167457415) is (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde.
What is the SMILES notation for (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde?
The canonical SMILES for (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde is CC(/C=C(\C)Br)=C1\C(=O)NC2(CCC3(CC2)CC3(F)F)N1C=O.
What is the InChIKey of (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde?
The InChIKey is VEQZVWASGAVPPZ-LBNSGORRSA-N. The full InChI is InChI=1S/C16H19BrF2N2O2/c1-10(7-11(2)17)12-13(23)20-15(21(12)9-22)5-3-14(4-6-15)8-16(14,18)19/h7,9H,3-6,8H2,1-2H3,(H,20,23)/b11-7+,12-10-.
What are the key properties of (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde?
(9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde has a molecular weight of 389.24 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-9-[(E)-4-bromopent-3-en-2-ylidene]-2,2-difluoro-8-oxo-7,10-diazadispiro[2.2.46.23]dodecane-10-carbaldehyde is sourced from PubChem (CID 167457415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).