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

C18H10F3N5O4 — CID 21350771

IUPAC9-(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
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(nnc3C(F)(F)F)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H10F3N5O4/c19-18(20,21)17-23-22-15-6-10-5-13-14(30-8-29-13)7-12(10)16(24-25(15)17)9-1-3-11(4-2-9)26(27)28/h1-5,7H,6,8H2
InChIKeyQUBVWCDLARDHAU-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 21350771) has the molecular formula C18H10F3N5O4 and a molecular weight of 417.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID21350771
Molecular FormulaC18H10F3N5O4
Molecular Weight417.30 g/mol
Exact Mass417.07
IUPAC Name9-(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
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(nnc3C(F)(F)F)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H10F3N5O4/c19-18(20,21)17-23-22-15-6-10-5-13-14(30-8-29-13)7-12(10)16(24-25(15)17)9-1-3-11(4-2-9)26(27)28/h1-5,7H,6,8H2
InChIKeyQUBVWCDLARDHAU-UHFFFAOYSA-N
XLogP3.14
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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
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
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
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
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
ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
CID 11732859
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
N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
CID 57176393
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
5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide
CID 86760092
9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine
CID 18183147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1ccc(C2=Nn3c(nnc3C(F)(F)F)Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 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?
The InChIKey is QUBVWCDLARDHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O4/c19-18(20,21)17-23-22-15-6-10-5-13-14(30-8-29-13)7-12(10)16(24-25(15)17)9-1-3-11(4-2-9)26(27)28/h1-5,7H,6,8H2.
What are the key properties of 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?
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 has a molecular weight of 417.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21350771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).