9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one

C15H11BrFN3O2 — CID 163217858

IUPAC9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
SMILESCn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OCC21CC1
InChIInChI=1S/C15H11BrFN3O2/c1-19-9-5-18-8-4-7(17)11(16)13-10(8)12(9)20(14(19)21)15(2-3-15)6-22-13/h4-5H,2-3,6H2,1H3
InChIKeySYXSNLLKQCHXAB-UHFFFAOYSA-N
MW364.17 g/mol
LogP2.67
Rot. Bonds

About 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one

9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one (PubChem CID 163217858) has the molecular formula C15H11BrFN3O2 and a molecular weight of 364.17 g/mol. Its IUPAC name is 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
PubChem CID163217858
Molecular FormulaC15H11BrFN3O2
Molecular Weight364.17 g/mol
Exact Mass363.00
IUPAC Name9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
SMILESCn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OCC21CC1
InChIInChI=1S/C15H11BrFN3O2/c1-19-9-5-18-8-4-7(17)11(16)13-10(8)12(9)20(14(19)21)15(2-3-15)6-22-13/h4-5H,2-3,6H2,1H3
InChIKeySYXSNLLKQCHXAB-UHFFFAOYSA-N
XLogP2.67
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
The IUPAC name of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one (CID 163217858) is 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one.
What is the SMILES notation for 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
The canonical SMILES for 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one is Cn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OCC21CC1.
What is the InChIKey of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
The InChIKey is SYXSNLLKQCHXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O2/c1-19-9-5-18-8-4-7(17)11(16)13-10(8)12(9)20(14(19)21)15(2-3-15)6-22-13/h4-5H,2-3,6H2,1H3.
What are the key properties of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one has a molecular weight of 364.17 g/mol, XLogP of 2.67, 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-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one is sourced from PubChem (CID 163217858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).