4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide

C25H23N5O3 — CID 164623349

IUPAC4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide
SMILESC=CC(=O)N1CCc2[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc3c2CC1
InChIInChI=1S/C25H23N5O3/c1-2-21(31)29-14-12-19-20(13-15-29)28-30-23(24(26)32)22(27-25(19)30)16-8-10-18(11-9-16)33-17-6-4-3-5-7-17/h2-11,28H,1,12-15H2,(H2,26,32)
InChIKeyHDKOXFOSUOHRGZ-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.33
Rot. Bonds5

About 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide

4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide (PubChem CID 164623349) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide
PubChem CID164623349
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide
SMILESC=CC(=O)N1CCc2[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc3c2CC1
InChIInChI=1S/C25H23N5O3/c1-2-21(31)29-14-12-19-20(13-15-29)28-30-23(24(26)32)22(27-25(19)30)16-8-10-18(11-9-16)33-17-6-4-3-5-7-17/h2-11,28H,1,12-15H2,(H2,26,32)
InChIKeyHDKOXFOSUOHRGZ-UHFFFAOYSA-N
XLogP3.33
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide?
The IUPAC name of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide (CID 164623349) is 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide is C=CC(=O)N1CCc2[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc3c2CC1.
What is the InChIKey of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide?
The InChIKey is HDKOXFOSUOHRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-2-21(31)29-14-12-19-20(13-15-29)28-30-23(24(26)32)22(27-25(19)30)16-8-10-18(11-9-16)33-17-6-4-3-5-7-17/h2-11,28H,1,12-15H2,(H2,26,32).
What are the key properties of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide?
4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)-11-prop-2-enoyl-3,6,7,11-tetrazatricyclo[6.5.0.02,6]trideca-1(8),2,4-triene-5-carboxamide is sourced from PubChem (CID 164623349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).