9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C26H20ClN3O4 — CID 53391644

IUPAC9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(Cl)o2)c1
InChIInChI=1S/C26H20ClN3O4/c1-14-7-6-8-15(13-14)21-20-22(28(2)26(32)29(3)25(20)31)23-24(18-11-12-19(27)33-18)34-17-10-5-4-9-16(17)30(21)23/h4-13,24H,1-3H3
InChIKeyWBHDWTSWZKHGQU-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.73
Rot. Bonds2

About 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 53391644) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID53391644
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(Cl)o2)c1
InChIInChI=1S/C26H20ClN3O4/c1-14-7-6-8-15(13-14)21-20-22(28(2)26(32)29(3)25(20)31)23-24(18-11-12-19(27)33-18)34-17-10-5-4-9-16(17)30(21)23/h4-13,24H,1-3H3
InChIKeyWBHDWTSWZKHGQU-UHFFFAOYSA-N
XLogP4.73
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

(9R)-9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
CID 71108905
BPO-27 (racemate)
CID 53387352
9-(5-Bromofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391641
9-(5-Iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391642
12,14-Dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391643
12,14-Dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391645
9-(5-Bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-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 53391741
12,14-Dimethyl-9-(5-methylfuran-2-yl)-4-nitro-17-phenyl-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 53391742
4-Chloro-12,14-dimethyl-9-(5-methylfuran-2-yl)-5-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391744
6H-Pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid, 6-(5-bromo-2-furanyl)-7,8,9,10-tetrahydro-7,9-dimethyl-8,10-dioxo-11-phenyl-, ethyl ester
CID 53391745
Ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate
CID 53391844
9-(5-Chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53392872

Frequently Asked Questions

What is the IUPAC name of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 53391644) is 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(Cl)o2)c1.
What is the InChIKey of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is WBHDWTSWZKHGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-14-7-6-8-15(13-14)21-20-22(28(2)26(32)29(3)25(20)31)23-24(18-11-12-19(27)33-18)34-17-10-5-4-9-16(17)30(21)23/h4-13,24H,1-3H3.
What are the key properties of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 473.92 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 53391644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).