10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C24H22N2O4 — CID 22431171

IUPAC10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCCc1ccc(N2C(=O)N(C(=O)c3ccco3)C3CC2(C)Oc2ccccc23)cc1
InChIInChI=1S/C24H22N2O4/c1-3-16-10-12-17(13-11-16)26-23(28)25(22(27)21-9-6-14-29-21)19-15-24(26,2)30-20-8-5-4-7-18(19)20/h4-14,19H,3,15H2,1-2H3
InChIKeyNTBIMWRXTURUIY-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.16
Rot. Bonds3

About 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 22431171) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID22431171
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCCc1ccc(N2C(=O)N(C(=O)c3ccco3)C3CC2(C)Oc2ccccc23)cc1
InChIInChI=1S/C24H22N2O4/c1-3-16-10-12-17(13-11-16)26-23(28)25(22(27)21-9-6-14-29-21)19-15-24(26,2)30-20-8-5-4-7-18(19)20/h4-14,19H,3,15H2,1-2H3
InChIKeyNTBIMWRXTURUIY-UHFFFAOYSA-N
XLogP5.16
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 22431171) is 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CCc1ccc(N2C(=O)N(C(=O)c3ccco3)C3CC2(C)Oc2ccccc23)cc1.
What is the InChIKey of 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is NTBIMWRXTURUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-3-16-10-12-17(13-11-16)26-23(28)25(22(27)21-9-6-14-29-21)19-15-24(26,2)30-20-8-5-4-7-18(19)20/h4-14,19H,3,15H2,1-2H3.
What are the key properties of 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 402.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethylphenyl)-12-(furan-2-carbonyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 22431171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).