(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C21H22N2O2 — CID 167579400

IUPAC(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESCc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)cc1
InChIInChI=1S/C21H22N2O2/c1-15-6-8-16(9-7-15)23-14-17-12-18(23)13-22(17)11-10-21(25)19-4-2-3-5-20(19)24/h2-11,17-18,24H,12-14H2,1H3/b11-10+/t17-,18-/m1/s1
InChIKeyFBVDVAGPZKHLRV-NDZBKKTDSA-N
MW334.42 g/mol
LogP3.36
Rot. Bonds4

About (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 167579400) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID167579400
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESCc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)cc1
InChIInChI=1S/C21H22N2O2/c1-15-6-8-16(9-7-15)23-14-17-12-18(23)13-22(17)11-10-21(25)19-4-2-3-5-20(19)24/h2-11,17-18,24H,12-14H2,1H3/b11-10+/t17-,18-/m1/s1
InChIKeyFBVDVAGPZKHLRV-NDZBKKTDSA-N
XLogP3.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 167579400) is (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)cc1.
What is the InChIKey of (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is FBVDVAGPZKHLRV-NDZBKKTDSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-6-8-16(9-7-15)23-14-17-12-18(23)13-22(17)11-10-21(25)19-4-2-3-5-20(19)24/h2-11,17-18,24H,12-14H2,1H3/b11-10+/t17-,18-/m1/s1.
What are the key properties of (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167579400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).