benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C23H22N2O3 — CID 171968405

IUPACbenzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cccc(C#N)c1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22N2O3/c1-16-6-5-9-18(12-24)22(16)19-10-20-14-27-15-21(11-19)25(20)23(26)28-13-17-7-3-2-4-8-17/h2-10,20-21H,11,13-15H2,1H3
InChIKeyRSPMHHBFWALCSB-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.06
Rot. Bonds3

About benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968405) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968405
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Namebenzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cccc(C#N)c1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22N2O3/c1-16-6-5-9-18(12-24)22(16)19-10-20-14-27-15-21(11-19)25(20)23(26)28-13-17-7-3-2-4-8-17/h2-10,20-21H,11,13-15H2,1H3
InChIKeyRSPMHHBFWALCSB-UHFFFAOYSA-N
XLogP4.06
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968089
benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967558
benzyl 7-(2-cyano-3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968368
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(2-cyanopyrimidin-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969462
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 7-(4-fluoro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968988
benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968998
benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968943
benzyl 7-(3-cyano-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968375

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968405) is benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cccc(C#N)c1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is RSPMHHBFWALCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16-6-5-9-18(12-24)22(16)19-10-20-14-27-15-21(11-19)25(20)23(26)28-13-17-7-3-2-4-8-17/h2-10,20-21H,11,13-15H2,1H3.
What are the key properties of benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).