9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H14F3N3O4 — CID 18559148

IUPAC9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C18H14F3N3O4/c1-17-9-14(13-8-12(24(26)27)5-6-15(13)28-17)22-16(25)23(17)11-4-2-3-10(7-11)18(19,20)21/h2-8,14H,9H2,1H3,(H,22,25)
InChIKeyHSROTGWRHGIRAH-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.38
Rot. Bonds2

About 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 18559148) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID18559148
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C18H14F3N3O4/c1-17-9-14(13-8-12(24(26)27)5-6-15(13)28-17)22-16(25)23(17)11-4-2-3-10(7-11)18(19,20)21/h2-8,14H,9H2,1H3,(H,22,25)
InChIKeyHSROTGWRHGIRAH-UHFFFAOYSA-N
XLogP4.38
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 18559148) is 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1c1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is HSROTGWRHGIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-17-9-14(13-8-12(24(26)27)5-6-15(13)28-17)22-16(25)23(17)11-4-2-3-10(7-11)18(19,20)21/h2-8,14H,9H2,1H3,(H,22,25).
What are the key properties of 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 393.32 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-nitro-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 18559148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).