benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C21H19N3O3 — CID 171968943

IUPACbenzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESN#Cc1cncc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O3/c22-9-16-6-18(11-23-10-16)17-7-19-13-26-14-20(8-17)24(19)21(25)27-12-15-4-2-1-3-5-15/h1-7,10-11,19-20H,8,12-14H2
InChIKeyKZAFZDVRFJEKKX-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.15
Rot. Bonds3

About benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968943) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968943
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namebenzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESN#Cc1cncc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O3/c22-9-16-6-18(11-23-10-16)17-7-19-13-26-14-20(8-17)24(19)21(25)27-12-15-4-2-1-3-5-15/h1-7,10-11,19-20H,8,12-14H2
InChIKeyKZAFZDVRFJEKKX-UHFFFAOYSA-N
XLogP3.15
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

benzyl 7-(3-cyano-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968375
benzyl 7-(2-cyanopyrimidin-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969462
benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968089
benzyl 7-pyridin-3-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971212
benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966638
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967715
benzyl 7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969556
benzyl 7-(3-tert-butylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967880
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968405

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968943) is benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is N#Cc1cncc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is KZAFZDVRFJEKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-9-16-6-18(11-23-10-16)17-7-19-13-26-14-20(8-17)24(19)21(25)27-12-15-4-2-1-3-5-15/h1-7,10-11,19-20H,8,12-14H2.
What are the key properties of benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).