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

C18H12BrFN4O2 — CID 163217922

IUPAC9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OC(c1ccccn1)C2
InChIInChI=1S/C18H12BrFN4O2/c1-23-12-7-22-11-6-9(20)15(19)17-14(11)16(12)24(18(23)25)8-13(26-17)10-4-2-3-5-21-10/h2-7,13H,8H2,1H3
InChIKeyCJAXHNDNKZNENM-UHFFFAOYSA-N
MW415.22 g/mol
LogP3.32
Rot. Bonds1

About 9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-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-methyl-6-pyridin-2-yl-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 163217922) has the molecular formula C18H12BrFN4O2 and a molecular weight of 415.22 g/mol. Its IUPAC name is 9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-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-methyl-6-pyridin-2-yl-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 CID163217922
Molecular FormulaC18H12BrFN4O2
Molecular Weight415.22 g/mol
Exact Mass414.01
IUPAC Name9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OC(c1ccccn1)C2
InChIInChI=1S/C18H12BrFN4O2/c1-23-12-7-22-11-6-9(20)15(19)17-14(11)16(12)24(18(23)25)8-13(26-17)10-4-2-3-5-21-10/h2-7,13H,8H2,1H3
InChIKeyCJAXHNDNKZNENM-UHFFFAOYSA-N
XLogP3.32
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-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-methyl-6-pyridin-2-yl-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-methyl-6-pyridin-2-yl-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 163217922) is 9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-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-methyl-6-pyridin-2-yl-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-methyl-6-pyridin-2-yl-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 Cn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OC(c1ccccn1)C2.
What is the InChIKey of 9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-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 CJAXHNDNKZNENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4O2/c1-23-12-7-22-11-6-9(20)15(19)17-14(11)16(12)24(18(23)25)8-13(26-17)10-4-2-3-5-21-10/h2-7,13H,8H2,1H3.
What are the key properties of 9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-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-methyl-6-pyridin-2-yl-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 415.22 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-fluoro-2-methyl-6-pyridin-2-yl-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 163217922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).