4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

C12H12BrF3N2O2 — CID 23654541

IUPAC4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2c(Br)cc(=O)[nH]c21
InChIInChI=1S/C12H12BrF3N2O2/c1-6-5-18(11(20)12(14,15)16)3-2-7-8(13)4-9(19)17-10(6)7/h4,6H,2-3,5H2,1H3,(H,17,19)
InChIKeyIQBUIQJOTFMUML-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.19
Rot. Bonds

About 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (PubChem CID 23654541) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
PubChem CID23654541
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2c(Br)cc(=O)[nH]c21
InChIInChI=1S/C12H12BrF3N2O2/c1-6-5-18(11(20)12(14,15)16)3-2-7-8(13)4-9(19)17-10(6)7/h4,6H,2-3,5H2,1H3,(H,17,19)
InChIKeyIQBUIQJOTFMUML-UHFFFAOYSA-N
XLogP2.19
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (CID 23654541) is 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is CC1CN(C(=O)C(F)(F)F)CCc2c(Br)cc(=O)[nH]c21.
What is the InChIKey of 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The InChIKey is IQBUIQJOTFMUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c1-6-5-18(11(20)12(14,15)16)3-2-7-8(13)4-9(19)17-10(6)7/h4,6H,2-3,5H2,1H3,(H,17,19).
What are the key properties of 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one has a molecular weight of 353.14 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 23654541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).