4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

C24H26N2O5 — CID 4096284

IUPAC4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccccc1C(=O)C1C(=O)NC23CCN(C)CC2C1c1cccc(OC)c1O3
InChIInChI=1S/C24H26N2O5/c1-26-12-11-24-16(13-26)19(15-8-6-10-18(30-3)22(15)31-24)20(23(28)25-24)21(27)14-7-4-5-9-17(14)29-2/h4-10,16,19-20H,11-13H2,1-3H3,(H,25,28)
InChIKeyMCRXYKQCOHQGIY-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.46
Rot. Bonds4

About 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (PubChem CID 4096284) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
PubChem CID4096284
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccccc1C(=O)C1C(=O)NC23CCN(C)CC2C1c1cccc(OC)c1O3
InChIInChI=1S/C24H26N2O5/c1-26-12-11-24-16(13-26)19(15-8-6-10-18(30-3)22(15)31-24)20(23(28)25-24)21(27)14-7-4-5-9-17(14)29-2/h4-10,16,19-20H,11-13H2,1-3H3,(H,25,28)
InChIKeyMCRXYKQCOHQGIY-UHFFFAOYSA-N
XLogP2.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The IUPAC name of 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (CID 4096284) is 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.
What is the SMILES notation for 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The canonical SMILES for 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is COc1ccccc1C(=O)C1C(=O)NC23CCN(C)CC2C1c1cccc(OC)c1O3.
What is the InChIKey of 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The InChIKey is MCRXYKQCOHQGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-26-12-11-24-16(13-26)19(15-8-6-10-18(30-3)22(15)31-24)20(23(28)25-24)21(27)14-7-4-5-9-17(14)29-2/h4-10,16,19-20H,11-13H2,1-3H3,(H,25,28).
What are the key properties of 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one has a molecular weight of 422.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is sourced from PubChem (CID 4096284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).