4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide

C22H23FN4O — CID 3675444

IUPAC4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
SMILESO=C(NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O/c23-19-8-6-16(7-9-19)21(28)25-24-20-17-12-26-10-11-27(13-17)15-22(20,14-26)18-4-2-1-3-5-18/h1-9,17H,10-15H2,(H,25,28)
InChIKeyJWJRAISBKPQENH-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.11
Rot. Bonds3

About 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide

4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide (PubChem CID 3675444) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
PubChem CID3675444
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
SMILESO=C(NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O/c23-19-8-6-16(7-9-19)21(28)25-24-20-17-12-26-10-11-27(13-17)15-22(20,14-26)18-4-2-1-3-5-18/h1-9,17H,10-15H2,(H,25,28)
InChIKeyJWJRAISBKPQENH-UHFFFAOYSA-N
XLogP2.11
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
The IUPAC name of 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide (CID 3675444) is 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
The canonical SMILES for 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide is O=C(NN=C1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
The InChIKey is JWJRAISBKPQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-19-8-6-16(7-9-19)21(28)25-24-20-17-12-26-10-11-27(13-17)15-22(20,14-26)18-4-2-1-3-5-18/h1-9,17H,10-15H2,(H,25,28).
What are the key properties of 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide?
4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide has a molecular weight of 378.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide is sourced from PubChem (CID 3675444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).