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

C17H13F2N3O4 — CID 18579304

IUPAC10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1ccc(F)cc1F)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C17H13F2N3O4/c1-17-8-13(11-7-10(22(24)25)3-5-15(11)26-17)20-16(23)21(17)14-4-2-9(18)6-12(14)19/h2-7,13H,8H2,1H3,(H,20,23)
InChIKeyJPKRODQNNMONGU-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.64
Rot. Bonds2

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

10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 18579304) has the molecular formula C17H13F2N3O4 and a molecular weight of 361.30 g/mol. Its IUPAC name is 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID18579304
Molecular FormulaC17H13F2N3O4
Molecular Weight361.30 g/mol
Exact Mass361.09
IUPAC Name10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1ccc(F)cc1F)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C17H13F2N3O4/c1-17-8-13(11-7-10(22(24)25)3-5-15(11)26-17)20-16(23)21(17)14-4-2-9(18)6-12(14)19/h2-7,13H,8H2,1H3,(H,20,23)
InChIKeyJPKRODQNNMONGU-UHFFFAOYSA-N
XLogP3.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.64
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 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 18579304) is 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1c1ccc(F)cc1F)c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is JPKRODQNNMONGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4/c1-17-8-13(11-7-10(22(24)25)3-5-15(11)26-17)20-16(23)21(17)14-4-2-9(18)6-12(14)19/h2-7,13H,8H2,1H3,(H,20,23).
What are the key properties of 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 361.30 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,4-difluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 18579304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).