benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

C24H21NO3 — CID 15871514

IUPACbenzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC12ON(C(=O)OCc3ccccc3)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C24H21NO3/c1-23-18-12-6-8-14-20(18)24(2,21-15-9-7-13-19(21)23)28-25(23)22(26)27-16-17-10-4-3-5-11-17/h3-15H,16H2,1-2H3
InChIKeySTGAFDBOQDEVOR-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.11
Rot. Bonds2

About benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (PubChem CID 15871514) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.

Molecular Properties

Compound Namebenzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
PubChem CID15871514
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Namebenzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC12ON(C(=O)OCc3ccccc3)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C24H21NO3/c1-23-18-12-6-8-14-20(18)24(2,21-15-9-7-13-19(21)23)28-25(23)22(26)27-16-17-10-4-3-5-11-17/h3-15H,16H2,1-2H3
InChIKeySTGAFDBOQDEVOR-UHFFFAOYSA-N
XLogP5.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The IUPAC name of benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (CID 15871514) is benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.
What is the SMILES notation for benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The canonical SMILES for benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is CC12ON(C(=O)OCc3ccccc3)C(C)(c3ccccc31)c1ccccc12.
What is the InChIKey of benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The InChIKey is STGAFDBOQDEVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-23-18-12-6-8-14-20(18)24(2,21-15-9-7-13-19(21)23)28-25(23)22(26)27-16-17-10-4-3-5-11-17/h3-15H,16H2,1-2H3.
What are the key properties of benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is sourced from PubChem (CID 15871514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).