benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C26H25NO3 — CID 171967558

IUPACbenzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H25NO3/c1-18-11-12-24(25-10-6-5-9-23(18)25)20-13-21-16-29-17-22(14-20)27(21)26(28)30-15-19-7-3-2-4-8-19/h2-13,21-22H,14-17H2,1H3
InChIKeyNKUXAQAYGICCPZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.34
Rot. Bonds3

About benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967558) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967558
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namebenzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H25NO3/c1-18-11-12-24(25-10-6-5-9-23(18)25)20-13-21-16-29-17-22(14-20)27(21)26(28)30-15-19-7-3-2-4-8-19/h2-13,21-22H,14-17H2,1H3
InChIKeyNKUXAQAYGICCPZ-UHFFFAOYSA-N
XLogP5.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969506
benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967995
benzyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969037
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-(4,5-difluoro-2-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967986
benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968405
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967558) is benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is NKUXAQAYGICCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18-11-12-24(25-10-6-5-9-23(18)25)20-13-21-16-29-17-22(14-20)27(21)26(28)30-15-19-7-3-2-4-8-19/h2-13,21-22H,14-17H2,1H3.
What are the key properties of benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).