8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

C21H16N4O5 — CID 137228805

IUPAC8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3n[nH]c(-c4ccccc4)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O5/c1-29-15-8-7-12(9-14(15)25(27)28)16-17-13(10-30-21(17)26)22-20-18(16)19(23-24-20)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H2,22,23,24)
InChIKeyAMXYWGRCRSCPLB-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.36
Rot. Bonds4

About 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (PubChem CID 137228805) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.

Molecular Properties

Compound Name8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
PubChem CID137228805
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3n[nH]c(-c4ccccc4)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O5/c1-29-15-8-7-12(9-14(15)25(27)28)16-17-13(10-30-21(17)26)22-20-18(16)19(23-24-20)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H2,22,23,24)
InChIKeyAMXYWGRCRSCPLB-UHFFFAOYSA-N
XLogP3.36
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
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

6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135846037
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136864981
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833491
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136829561
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
4-(4-methylphenyl)-3-phenyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135833495
4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]benzoic acid
CID 135930082
12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
CID 135524242
6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135646772
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
(8S)-6-methyl-8-(4-propan-2-ylphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930079

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The IUPAC name of 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (CID 137228805) is 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.
What is the SMILES notation for 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The canonical SMILES for 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is COc1ccc(C2C3=C(COC3=O)Nc3n[nH]c(-c4ccccc4)c32)cc1[N+](=O)[O-].
What is the InChIKey of 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The InChIKey is AMXYWGRCRSCPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c1-29-15-8-7-12(9-14(15)25(27)28)16-17-13(10-30-21(17)26)22-20-18(16)19(23-24-20)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H2,22,23,24).
What are the key properties of 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one has a molecular weight of 404.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is sourced from PubChem (CID 137228805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).