9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C14H11BrFN3O3 — CID 163217863

IUPAC9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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)OCC2CO
InChIInChI=1S/C14H11BrFN3O3/c1-18-9-3-17-8-2-7(16)11(15)13-10(8)12(9)19(14(18)21)6(4-20)5-22-13/h2-3,6,20H,4-5H2,1H3
InChIKeyZVJQWGKXHAJXHG-UHFFFAOYSA-N
MW368.16 g/mol
LogP1.72
Rot. Bonds1

About 9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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-5-(hydroxymethyl)-2-methyl-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 163217863) has the molecular formula C14H11BrFN3O3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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-5-(hydroxymethyl)-2-methyl-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 CID163217863
Molecular FormulaC14H11BrFN3O3
Molecular Weight368.16 g/mol
Exact Mass367.00
IUPAC Name9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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)OCC2CO
InChIInChI=1S/C14H11BrFN3O3/c1-18-9-3-17-8-2-7(16)11(15)13-10(8)12(9)19(14(18)21)6(4-20)5-22-13/h2-3,6,20H,4-5H2,1H3
InChIKeyZVJQWGKXHAJXHG-UHFFFAOYSA-N
XLogP1.72
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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-5-(hydroxymethyl)-2-methyl-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 163217863) is 9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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-5-(hydroxymethyl)-2-methyl-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-5-(hydroxymethyl)-2-methyl-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)OCC2CO.
What is the InChIKey of 9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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 ZVJQWGKXHAJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O3/c1-18-9-3-17-8-2-7(16)11(15)13-10(8)12(9)19(14(18)21)6(4-20)5-22-13/h2-3,6,20H,4-5H2,1H3.
What are the key properties of 9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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-5-(hydroxymethyl)-2-methyl-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 368.16 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-fluoro-5-(hydroxymethyl)-2-methyl-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 163217863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).