6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

C21H18N4O4 — CID 18183216

IUPAC6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESCCc1c(C)nc2n1N=C(c1ccc([N+](=O)[O-])cc1)c1cc3c(cc1C2)OCO3
InChIInChI=1S/C21H18N4O4/c1-3-17-12(2)22-20-9-14-8-18-19(29-11-28-18)10-16(14)21(23-24(17)20)13-4-6-15(7-5-13)25(26)27/h4-8,10H,3,9,11H2,1-2H3
InChIKeyFUBPYLKANHCWKF-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.60
Rot. Bonds3

About 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (PubChem CID 18183216) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.

Molecular Properties

Compound Name6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
PubChem CID18183216
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESCCc1c(C)nc2n1N=C(c1ccc([N+](=O)[O-])cc1)c1cc3c(cc1C2)OCO3
InChIInChI=1S/C21H18N4O4/c1-3-17-12(2)22-20-9-14-8-18-19(29-11-28-18)10-16(14)21(23-24(17)20)13-4-6-15(7-5-13)25(26)27/h4-8,10H,3,9,11H2,1-2H3
InChIKeyFUBPYLKANHCWKF-UHFFFAOYSA-N
XLogP3.60
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 10270872
5,6-dibromo-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 11214312
9-(4-nitrophenyl)-6-(trifluoromethyl)-13,15-dioxa-4,5,7,8-tetrazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 21350771
9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine
CID 18183147
5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
CID 11393673
6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene
CID 21350774
2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 54361534
2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one
CID 22565440
ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
CID 11732859
N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
CID 57176393
N-[[(8R)-8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carbothioyl]amino]formamide
CID 87833199
1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
CID 68938786

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The IUPAC name of 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (CID 18183216) is 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.
What is the SMILES notation for 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The canonical SMILES for 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is CCc1c(C)nc2n1N=C(c1ccc([N+](=O)[O-])cc1)c1cc3c(cc1C2)OCO3.
What is the InChIKey of 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The InChIKey is FUBPYLKANHCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-3-17-12(2)22-20-9-14-8-18-19(29-11-28-18)10-16(14)21(23-24(17)20)13-4-6-15(7-5-13)25(26)27/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene has a molecular weight of 390.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is sourced from PubChem (CID 18183216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).