9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C27H23N3O4 — CID 20898890

IUPAC9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2cc(C)ccc2OC3c2ccco2)cc1
InChIInChI=1S/C27H23N3O4/c1-15-7-10-17(11-8-15)22-21-23(28(3)27(32)29(4)26(21)31)24-25(20-6-5-13-33-20)34-19-12-9-16(2)14-18(19)30(22)24/h5-14,25H,1-4H3
InChIKeyLGRJGDZDXKYMRU-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.39
Rot. Bonds2

About 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 20898890) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
PubChem CID20898890
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2cc(C)ccc2OC3c2ccco2)cc1
InChIInChI=1S/C27H23N3O4/c1-15-7-10-17(11-8-15)22-21-23(28(3)27(32)29(4)26(21)31)24-25(20-6-5-13-33-20)34-19-12-9-16(2)14-18(19)30(22)24/h5-14,25H,1-4H3
InChIKeyLGRJGDZDXKYMRU-UHFFFAOYSA-N
XLogP4.39
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 20898890) is 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2cc(C)ccc2OC3c2ccco2)cc1.
What is the InChIKey of 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The InChIKey is LGRJGDZDXKYMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-15-7-10-17(11-8-15)22-21-23(28(3)27(32)29(4)26(21)31)24-25(20-6-5-13-33-20)34-19-12-9-16(2)14-18(19)30(22)24/h5-14,25H,1-4H3.
What are the key properties of 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 453.50 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-2-yl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 20898890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).