tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate

C24H19NO3 — CID 141443468

IUPACtert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2cc3cc4cc5oncc5cc4cc3cc2c1
InChIInChI=1S/C24H19NO3/c1-24(2,3)27-23(26)15-5-4-14-6-17-10-20-12-22-21(13-25-28-22)11-19(20)9-18(17)8-16(14)7-15/h4-13H,1-3H3
InChIKeyJLDCWHBHEAODJO-UHFFFAOYSA-N
MW369.42 g/mol
LogP6.24
Rot. Bonds1

About tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate

tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate (PubChem CID 141443468) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate
PubChem CID141443468
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Nametert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2cc3cc4cc5oncc5cc4cc3cc2c1
InChIInChI=1S/C24H19NO3/c1-24(2,3)27-23(26)15-5-4-14-6-17-10-20-12-22-21(13-25-28-22)11-19(20)9-18(17)8-16(14)7-15/h4-13H,1-3H3
InChIKeyJLDCWHBHEAODJO-UHFFFAOYSA-N
XLogP6.24
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl benzo[g]quinoline-7-carboxylate
CID 141276812
[6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]boronic acid
CID 133059658
tert-butyl 4-[(5-methyl-1,2-oxazol-4-yl)carbamoyl]benzoate
CID 84593532
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 6-amino-5-hydroxynaphthalene-2-carboxylate
CID 67091597
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
CID 169170830
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 5-amino-1,2-oxazole-4-carboxylate
CID 131213702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate?
The IUPAC name of tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate (CID 141443468) is tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate.
What is the SMILES notation for tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate?
The canonical SMILES for tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate is CC(C)(C)OC(=O)c1ccc2cc3cc4cc5oncc5cc4cc3cc2c1.
What is the InChIKey of tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate?
The InChIKey is JLDCWHBHEAODJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-24(2,3)27-23(26)15-5-4-14-6-17-10-20-12-22-21(13-25-28-22)11-19(20)9-18(17)8-16(14)7-15/h4-13H,1-3H3.
What are the key properties of tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate?
tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate is sourced from PubChem (CID 141443468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).