9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C14H11BrFN3O2 — CID 163217847

IUPAC9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCC1Cn2c(=O)n(C)c3cnc4cc(F)c(Br)c(c4c32)O1
InChIInChI=1S/C14H11BrFN3O2/c1-6-5-19-12-9(18(2)14(19)20)4-17-8-3-7(16)11(15)13(21-6)10(8)12/h3-4,6H,5H2,1-2H3
InChIKeyROGCWTZKNNKRSX-UHFFFAOYSA-N
MW352.16 g/mol
LogP2.57
Rot. Bonds

About 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (PubChem CID 163217847) has the molecular formula C14H11BrFN3O2 and a molecular weight of 352.16 g/mol. Its IUPAC name is 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.

Molecular Properties

Compound Name9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
PubChem CID163217847
Molecular FormulaC14H11BrFN3O2
Molecular Weight352.16 g/mol
Exact Mass351.00
IUPAC Name9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCC1Cn2c(=O)n(C)c3cnc4cc(F)c(Br)c(c4c32)O1
InChIInChI=1S/C14H11BrFN3O2/c1-6-5-19-12-9(18(2)14(19)20)4-17-8-3-7(16)11(15)13(21-6)10(8)12/h3-4,6H,5H2,1-2H3
InChIKeyROGCWTZKNNKRSX-UHFFFAOYSA-N
XLogP2.57
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The IUPAC name of 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (CID 163217847) is 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.
What is the SMILES notation for 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The canonical SMILES for 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is CC1Cn2c(=O)n(C)c3cnc4cc(F)c(Br)c(c4c32)O1.
What is the InChIKey of 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The InChIKey is ROGCWTZKNNKRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O2/c1-6-5-19-12-9(18(2)14(19)20)4-17-8-3-7(16)11(15)13(21-6)10(8)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one has a molecular weight of 352.16 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-fluoro-2,6-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is sourced from PubChem (CID 163217847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).