(5S)-9-bromo-10-fluoro-2,5-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 163217836

IUPAC(5S)-9-bromo-10-fluoro-2,5-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
SMILESC[C@H]1COc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C14H11BrFN3O2/c1-6-5-21-13-10-8(3-7(16)11(13)15)17-4-9-12(10)19(6)14(20)18(9)2/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyJLEUNFFMPUPWDA-LURJTMIESA-N
MW352.16 g/mol
LogP2.74
Rot. Bonds

About (5S)-9-bromo-10-fluoro-2,5-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

(5S)-9-bromo-10-fluoro-2,5-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 163217836) has the molecular formula C14H11BrFN3O2 and a molecular weight of 352.16 g/mol. Its IUPAC name is (5S)-9-bromo-10-fluoro-2,5-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 Name(5S)-9-bromo-10-fluoro-2,5-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 CID163217836
Molecular FormulaC14H11BrFN3O2
Molecular Weight352.16 g/mol
Exact Mass351.00
IUPAC Name(5S)-9-bromo-10-fluoro-2,5-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
SMILESC[C@H]1COc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C14H11BrFN3O2/c1-6-5-21-13-10-8(3-7(16)11(13)15)17-4-9-12(10)19(6)14(20)18(9)2/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyJLEUNFFMPUPWDA-LURJTMIESA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-9-bromo-10-fluoro-2,5-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 (5S)-9-bromo-10-fluoro-2,5-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 (5S)-9-bromo-10-fluoro-2,5-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 163217836) is (5S)-9-bromo-10-fluoro-2,5-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 (5S)-9-bromo-10-fluoro-2,5-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 (5S)-9-bromo-10-fluoro-2,5-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 C[C@H]1COc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C.
What is the InChIKey of (5S)-9-bromo-10-fluoro-2,5-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 JLEUNFFMPUPWDA-LURJTMIESA-N. The full InChI is InChI=1S/C14H11BrFN3O2/c1-6-5-21-13-10-8(3-7(16)11(13)15)17-4-9-12(10)19(6)14(20)18(9)2/h3-4,6H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of (5S)-9-bromo-10-fluoro-2,5-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?
(5S)-9-bromo-10-fluoro-2,5-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 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-bromo-10-fluoro-2,5-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 163217836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).