3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid

C18H15BrN2O4 — CID 16813476

IUPAC3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)O)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C18H15BrN2O4/c1-18-9-14(13-8-11(19)5-6-15(13)25-18)20-17(24)21(18)12-4-2-3-10(7-12)16(22)23/h2-8,14H,9H2,1H3,(H,20,24)(H,22,23)
InChIKeyQIGOPTFSXXLNFF-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.92
Rot. Bonds2

About 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid

3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid (PubChem CID 16813476) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid
PubChem CID16813476
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)O)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C18H15BrN2O4/c1-18-9-14(13-8-11(19)5-6-15(13)25-18)20-17(24)21(18)12-4-2-3-10(7-12)16(22)23/h2-8,14H,9H2,1H3,(H,20,24)(H,22,23)
InChIKeyQIGOPTFSXXLNFF-UHFFFAOYSA-N
XLogP3.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid?
The IUPAC name of 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid (CID 16813476) is 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid.
What is the SMILES notation for 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid?
The canonical SMILES for 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid is CC12CC(NC(=O)N1c1cccc(C(=O)O)c1)c1cc(Br)ccc1O2.
What is the InChIKey of 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid?
The InChIKey is QIGOPTFSXXLNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-18-9-14(13-8-11(19)5-6-15(13)25-18)20-17(24)21(18)12-4-2-3-10(7-12)16(22)23/h2-8,14H,9H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid?
3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid has a molecular weight of 403.23 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoic acid is sourced from PubChem (CID 16813476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).