[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

C33H32N2O5 — CID 133071986

IUPAC[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
SMILESCc1ccc2cc(C(=O)N3CCOCCOc4ccc(-c5c(C)noc5C)cc4Cc4cccc(c4)C3)oc2c1
InChIInChI=1S/C33H32N2O5/c1-21-7-8-26-19-31(39-30(26)15-21)33(36)35-11-12-37-13-14-38-29-10-9-27(32-22(2)34-40-23(32)3)18-28(29)17-24-5-4-6-25(16-24)20-35/h4-10,15-16,18-19H,11-14,17,20H2,1-3H3
InChIKeyRMCQYAOQVZHLOP-UHFFFAOYSA-N
MW536.63 g/mol
LogP6.66
Rot. Bonds2

About [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

[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 (PubChem CID 133071986) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID133071986
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name[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
SMILESCc1ccc2cc(C(=O)N3CCOCCOc4ccc(-c5c(C)noc5C)cc4Cc4cccc(c4)C3)oc2c1
InChIInChI=1S/C33H32N2O5/c1-21-7-8-26-19-31(39-30(26)15-21)33(36)35-11-12-37-13-14-38-29-10-9-27(32-22(2)34-40-23(32)3)18-28(29)17-24-5-4-6-25(16-24)20-35/h4-10,15-16,18-19H,11-14,17,20H2,1-3H3
InChIKeyRMCQYAOQVZHLOP-UHFFFAOYSA-N
XLogP6.66
TPSA77.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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
(6-chloroimidazo[1,2-a]pyridin-2-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 133071788
(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
N-[3-[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]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 133068124
1-[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]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 133068191
5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 133067329
2-(dimethylamino)-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 110068361
(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-(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
3-(4-chlorophenyl)-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)propan-1-one
CID 110068404
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-(3-methylphenyl)ethanone
CID 110069146
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc2cc(C(=O)N3CCOCCOc4ccc(-c5c(C)noc5C)cc4Cc4cccc(c4)C3)oc2c1.
What is the InChIKey of [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?
The InChIKey is RMCQYAOQVZHLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-21-7-8-26-19-31(39-30(26)15-21)33(36)35-11-12-37-13-14-38-29-10-9-27(32-22(2)34-40-23(32)3)18-28(29)17-24-5-4-6-25(16-24)20-35/h4-10,15-16,18-19H,11-14,17,20H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 536.63 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 133071986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).