(E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide

C26H19ClFN3O2 — CID 14748585

IUPAC(E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C26H19ClFN3O2/c27-18-11-8-16(9-12-18)10-13-22(32)29-25-26(33)31-15-14-17-4-3-6-20(24(17)31)23(30-25)19-5-1-2-7-21(19)28/h1-13,25H,14-15H2,(H,29,32)/b13-10+
InChIKeyUCSYHIPCEFDICX-JLHYYAGUSA-N
MW459.91 g/mol
LogP4.37
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide (PubChem CID 14748585) has the molecular formula C26H19ClFN3O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide
PubChem CID14748585
Molecular FormulaC26H19ClFN3O2
Molecular Weight459.91 g/mol
Exact Mass459.11
IUPAC Name(E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O
InChIInChI=1S/C26H19ClFN3O2/c27-18-11-8-16(9-12-18)10-13-22(32)29-25-26(33)31-15-14-17-4-3-6-20(24(17)31)23(30-25)19-5-1-2-7-21(19)28/h1-13,25H,14-15H2,(H,29,32)/b13-10+
InChIKeyUCSYHIPCEFDICX-JLHYYAGUSA-N
XLogP4.37
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide (CID 14748585) is (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide?
The InChIKey is UCSYHIPCEFDICX-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H19ClFN3O2/c27-18-11-8-16(9-12-18)10-13-22(32)29-25-26(33)31-15-14-17-4-3-6-20(24(17)31)23(30-25)19-5-1-2-7-21(19)28/h1-13,25H,14-15H2,(H,29,32)/b13-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide has a molecular weight of 459.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]prop-2-enamide is sourced from PubChem (CID 14748585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).