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

C26H20N4O6 — CID 53391742

IUPAC12,14-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
SMILESCc1ccc(C2Oc3ccc([N+](=O)[O-])cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C26H20N4O6/c1-14-9-11-19(35-14)24-23-22-20(25(31)28(3)26(32)27(22)2)21(15-7-5-4-6-8-15)29(23)17-13-16(30(33)34)10-12-18(17)36-24/h4-13,24H,1-3H3
InChIKeyIIZCJQFJPKOJCG-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.99
Rot. Bonds3

About 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

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 (PubChem CID 53391742) has the molecular formula C26H20N4O6 and a molecular weight of 484.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,14-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
PubChem CID53391742
Molecular FormulaC26H20N4O6
Molecular Weight484.47 g/mol
Exact Mass484.14
IUPAC Name12,14-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
SMILESCc1ccc(C2Oc3ccc([N+](=O)[O-])cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C26H20N4O6/c1-14-9-11-19(35-14)24-23-22-20(25(31)28(3)26(32)27(22)2)21(15-7-5-4-6-8-15)29(23)17-13-16(30(33)34)10-12-18(17)36-24/h4-13,24H,1-3H3
InChIKeyIIZCJQFJPKOJCG-UHFFFAOYSA-N
XLogP3.99
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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
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
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
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
(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;propan-2-amine
CID 71655425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2Oc3ccc([N+](=O)[O-])cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1.
What is the InChIKey of 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?
The InChIKey is IIZCJQFJPKOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O6/c1-14-9-11-19(35-14)24-23-22-20(25(31)28(3)26(32)27(22)2)21(15-7-5-4-6-8-15)29(23)17-13-16(30(33)34)10-12-18(17)36-24/h4-13,24H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 484.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53391742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).