4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide

C24H21N5O3 — CID 86276271

IUPAC4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide
SMILESC=CC(=O)N1CCc2nc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]n3c2C1
InChIInChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-18-19(14-28)29-24(26-18)21(23(25)31)22(27-29)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h2-11,27H,1,12-14H2,(H2,25,31)
InChIKeyORZRFNKVYJDDFK-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.29
Rot. Bonds5

About 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide

4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide (PubChem CID 86276271) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide
PubChem CID86276271
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide
SMILESC=CC(=O)N1CCc2nc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]n3c2C1
InChIInChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-18-19(14-28)29-24(26-18)21(23(25)31)22(27-29)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h2-11,27H,1,12-14H2,(H2,25,31)
InChIKeyORZRFNKVYJDDFK-UHFFFAOYSA-N
XLogP3.29
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide?
The IUPAC name of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide (CID 86276271) is 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide is C=CC(=O)N1CCc2nc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]n3c2C1.
What is the InChIKey of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide?
The InChIKey is ORZRFNKVYJDDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-18-19(14-28)29-24(26-18)21(23(25)31)22(27-29)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h2-11,27H,1,12-14H2,(H2,25,31).
What are the key properties of 4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide?
4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.29, 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-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 86276271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).