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

C26H19ClN4O6 — CID 53391744

IUPAC4-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
SMILESCc1ccc(C2Oc3cc([N+](=O)[O-])c(Cl)cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C26H19ClN4O6/c1-13-9-10-18(36-13)24-23-22-20(25(32)29(3)26(33)28(22)2)21(14-7-5-4-6-8-14)30(23)17-11-15(27)16(31(34)35)12-19(17)37-24/h4-12,24H,1-3H3
InChIKeyDPJNZDUVKPRIQR-UHFFFAOYSA-N
MW518.91 g/mol
LogP4.64
Rot. Bonds3

About 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

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 (PubChem CID 53391744) has the molecular formula C26H19ClN4O6 and a molecular weight of 518.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID53391744
Molecular FormulaC26H19ClN4O6
Molecular Weight518.91 g/mol
Exact Mass518.10
IUPAC Name4-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
SMILESCc1ccc(C2Oc3cc([N+](=O)[O-])c(Cl)cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C26H19ClN4O6/c1-13-9-10-18(36-13)24-23-22-20(25(32)29(3)26(33)28(22)2)21(14-7-5-4-6-8-14)30(23)17-11-15(27)16(31(34)35)12-19(17)37-24/h4-12,24H,1-3H3
InChIKeyDPJNZDUVKPRIQR-UHFFFAOYSA-N
XLogP4.64
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.91
LogP ≤ 54.64
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 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 with MolForge

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Related Compounds

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
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
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
13-(5-Chlorofuran-2-yl)-3,5,11-trimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 76284801
13-(5-Chlorofuran-2-yl)-8-(3-chlorophenyl)-11-[(dimethylamino)methyl]-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 76284845
10-(5-Chlorofuran-2-yl)-1,3,8,8-tetramethyl-5-phenyl-7,8-dihydro-1H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H,10H)-dione
CID 76284846
13-(5-Chlorofuran-2-yl)-8-(3-chlorophenyl)-11-(methoxymethyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 90219211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2Oc3cc([N+](=O)[O-])c(Cl)cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1.
What is the InChIKey of 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?
The InChIKey is DPJNZDUVKPRIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O6/c1-13-9-10-18(36-13)24-23-22-20(25(32)29(3)26(33)28(22)2)21(14-7-5-4-6-8-14)30(23)17-11-15(27)16(31(34)35)12-19(17)37-24/h4-12,24H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 518.91 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53391744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).