9-bromo-10-fluoro-2-methyl-5-propan-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

C16H15BrFN3O2 — CID 170106145

IUPAC9-bromo-10-fluoro-2-methyl-5-propan-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
SMILESCC(C)C1COc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C16H15BrFN3O2/c1-7(2)11-6-23-15-12-9(4-8(18)13(15)17)19-5-10-14(12)21(11)16(22)20(10)3/h4-5,7,11H,6H2,1-3H3
InChIKeySUTOBRANVAKGRS-UHFFFAOYSA-N
MW380.22 g/mol
LogP3.38
Rot. Bonds1

About 9-bromo-10-fluoro-2-methyl-5-propan-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-5-propan-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 170106145) has the molecular formula C16H15BrFN3O2 and a molecular weight of 380.22 g/mol. Its IUPAC name is 9-bromo-10-fluoro-2-methyl-5-propan-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-5-propan-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 CID170106145
Molecular FormulaC16H15BrFN3O2
Molecular Weight380.22 g/mol
Exact Mass379.03
IUPAC Name9-bromo-10-fluoro-2-methyl-5-propan-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
SMILESCC(C)C1COc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C16H15BrFN3O2/c1-7(2)11-6-23-15-12-9(4-8(18)13(15)17)19-5-10-14(12)21(11)16(22)20(10)3/h4-5,7,11H,6H2,1-3H3
InChIKeySUTOBRANVAKGRS-UHFFFAOYSA-N
XLogP3.38
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-bromo-10-fluoro-2-methyl-5-propan-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-5-propan-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-5-propan-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 170106145) is 9-bromo-10-fluoro-2-methyl-5-propan-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-5-propan-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-5-propan-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 CC(C)C1COc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C.
What is the InChIKey of 9-bromo-10-fluoro-2-methyl-5-propan-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 SUTOBRANVAKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O2/c1-7(2)11-6-23-15-12-9(4-8(18)13(15)17)19-5-10-14(12)21(11)16(22)20(10)3/h4-5,7,11H,6H2,1-3H3.
What are the key properties of 9-bromo-10-fluoro-2-methyl-5-propan-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-5-propan-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 380.22 g/mol, XLogP of 3.38, 1 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-methyl-5-propan-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 170106145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).