18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one

C21H19NO3 — CID 11024095

IUPAC18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one
SMILESCC(=O)N1C(=O)OC2C1C1(C)c3ccccc3C2(C)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-12(23)22-17-18(25-19(22)24)21(3)15-10-6-4-8-13(15)20(17,2)14-9-5-7-11-16(14)21/h4-11,17-18H,1-3H3
InChIKeyUQTIPXJBIBDQQO-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.36
Rot. Bonds

About 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one

18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one (PubChem CID 11024095) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one.

Molecular Properties

Compound Name18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one
PubChem CID11024095
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one
SMILESCC(=O)N1C(=O)OC2C1C1(C)c3ccccc3C2(C)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-12(23)22-17-18(25-19(22)24)21(3)15-10-6-4-8-13(15)20(17,2)14-9-5-7-11-16(14)21/h4-11,17-18H,1-3H3
InChIKeyUQTIPXJBIBDQQO-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one?
The IUPAC name of 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one (CID 11024095) is 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one.
What is the SMILES notation for 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one?
The canonical SMILES for 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one is CC(=O)N1C(=O)OC2C1C1(C)c3ccccc3C2(C)c2ccccc21.
What is the InChIKey of 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one?
The InChIKey is UQTIPXJBIBDQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-12(23)22-17-18(25-19(22)24)21(3)15-10-6-4-8-13(15)20(17,2)14-9-5-7-11-16(14)21/h4-11,17-18H,1-3H3.
What are the key properties of 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one?
18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one has a molecular weight of 333.39 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one is sourced from PubChem (CID 11024095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).