5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

C30H33N5O4 — CID 155994175

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CCCn1ccnc1)CCO2
InChIInChI=1S/C30H33N5O4/c1-21-29(22(2)39-33-21)24-8-9-27-26(19-24)18-23-5-3-6-25(17-23)30(37)32-11-14-35(15-16-38-27)28(36)7-4-12-34-13-10-31-20-34/h3,5-6,8-10,13,17,19-20H,4,7,11-12,14-16,18H2,1-2H3,(H,32,37)
InChIKeyZREGGHOQEFMXFI-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.18
Rot. Bonds5

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (PubChem CID 155994175) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
PubChem CID155994175
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CCCn1ccnc1)CCO2
InChIInChI=1S/C30H33N5O4/c1-21-29(22(2)39-33-21)24-8-9-27-26(19-24)18-23-5-3-6-25(17-23)30(37)32-11-14-35(15-16-38-27)28(36)7-4-12-34-13-10-31-20-34/h3,5-6,8-10,13,17,19-20H,4,7,11-12,14-16,18H2,1-2H3,(H,32,37)
InChIKeyZREGGHOQEFMXFI-UHFFFAOYSA-N
XLogP4.18
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (CID 155994175) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CCCn1ccnc1)CCO2.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The InChIKey is ZREGGHOQEFMXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-21-29(22(2)39-33-21)24-8-9-27-26(19-24)18-23-5-3-6-25(17-23)30(37)32-11-14-35(15-16-38-27)28(36)7-4-12-34-13-10-31-20-34/h3,5-6,8-10,13,17,19-20H,4,7,11-12,14-16,18H2,1-2H3,(H,32,37).
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one has a molecular weight of 527.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is sourced from PubChem (CID 155994175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).