9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C30H30N2O5 — CID 133073668

IUPAC9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCOc1ccccc1-c1noc(C)c1C(=O)N1CCOCCOc2ccccc2Cc2cccc(c2)C1
InChIInChI=1S/C30H30N2O5/c1-21-28(29(31-37-21)25-11-4-6-13-27(25)34-2)30(33)32-14-15-35-16-17-36-26-12-5-3-10-24(26)19-22-8-7-9-23(18-22)20-32/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyUWPCHIJJVJLRMD-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.30
Rot. Bonds3

About 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 133073668) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID133073668
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCOc1ccccc1-c1noc(C)c1C(=O)N1CCOCCOc2ccccc2Cc2cccc(c2)C1
InChIInChI=1S/C30H30N2O5/c1-21-28(29(31-37-21)25-11-4-6-13-27(25)34-2)30(33)32-14-15-35-16-17-36-26-12-5-3-10-24(26)19-22-8-7-9-23(18-22)20-32/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyUWPCHIJJVJLRMD-UHFFFAOYSA-N
XLogP5.30
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone with MolForge

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Related Compounds

9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[5-[(4-methylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 110064968
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 110064957
(3-methoxyphenyl)-(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methanone
CID 110074967
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 133073630
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 133071696
(3-cyclopropyl-1-ethylpyrazol-4-yl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]methanone
CID 133067388
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 133071986
(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
CID 110068415
2-(dimethylamino)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 133078387
(3,5-dimethyl-1,2-oxazol-4-yl)-(14-fluoro-2,7-dioxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl)methanone
CID 175658167
3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7446909
2-(4-methoxyphenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068390

Frequently Asked Questions

What is the IUPAC name of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 133073668) is 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone is COc1ccccc1-c1noc(C)c1C(=O)N1CCOCCOc2ccccc2Cc2cccc(c2)C1.
What is the InChIKey of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is UWPCHIJJVJLRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-21-28(29(31-37-21)25-11-4-6-13-27(25)34-2)30(33)32-14-15-35-16-17-36-26-12-5-3-10-24(26)19-22-8-7-9-23(18-22)20-32/h3-13,18H,14-17,19-20H2,1-2H3.
What are the key properties of 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 498.58 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 133073668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).