N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide

C21H28N2O3 — CID 3238092

IUPACN-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
SMILESCN1C(=O)C(C(=O)NC(C)(C)C)C2c3ccccc3OC13CCCCC23
InChIInChI=1S/C21H28N2O3/c1-20(2,3)22-18(24)17-16-13-9-5-6-11-15(13)26-21(23(4)19(17)25)12-8-7-10-14(16)21/h5-6,9,11,14,16-17H,7-8,10,12H2,1-4H3,(H,22,24)
InChIKeyYFNAOPLKGVKGOK-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.05
Rot. Bonds1

About N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide

N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide (PubChem CID 3238092) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
PubChem CID3238092
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
SMILESCN1C(=O)C(C(=O)NC(C)(C)C)C2c3ccccc3OC13CCCCC23
InChIInChI=1S/C21H28N2O3/c1-20(2,3)22-18(24)17-16-13-9-5-6-11-15(13)26-21(23(4)19(17)25)12-8-7-10-14(16)21/h5-6,9,11,14,16-17H,7-8,10,12H2,1-4H3,(H,22,24)
InChIKeyYFNAOPLKGVKGOK-UHFFFAOYSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
The IUPAC name of N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide (CID 3238092) is N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide.
What is the SMILES notation for N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
The canonical SMILES for N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide is CN1C(=O)C(C(=O)NC(C)(C)C)C2c3ccccc3OC13CCCCC23.
What is the InChIKey of N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
The InChIKey is YFNAOPLKGVKGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-20(2,3)22-18(24)17-16-13-9-5-6-11-15(13)26-21(23(4)19(17)25)12-8-7-10-14(16)21/h5-6,9,11,14,16-17H,7-8,10,12H2,1-4H3,(H,22,24).
What are the key properties of N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-15-methyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 3238092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).