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

C12H12BrF3N2O2 — CID 23654111

IUPAC3-bromo-5-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)CCc2[nH]c(=O)c(Br)cc21
InChIInChI=1S/C12H12BrF3N2O2/c1-6-5-18(11(20)12(14,15)16)3-2-9-7(6)4-8(13)10(19)17-9/h4,6H,2-3,5H2,1H3,(H,17,19)
InChIKeyQEYSNUUSTRQLOS-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.19
Rot. Bonds

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

3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (PubChem CID 23654111) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
PubChem CID23654111
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name3-bromo-5-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)CCc2[nH]c(=O)c(Br)cc21
InChIInChI=1S/C12H12BrF3N2O2/c1-6-5-18(11(20)12(14,15)16)3-2-9-7(6)4-8(13)10(19)17-9/h4,6H,2-3,5H2,1H3,(H,17,19)
InChIKeyQEYSNUUSTRQLOS-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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Related Compounds

CID 23654108
CID 23654108
CID 23654195
CID 23654195
CID 23654541
CID 23654541
CID 23654542
CID 23654542
CID 23653806
CID 23653806

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (CID 23654111) is 3-bromo-5-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 3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 3-bromo-5-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)CCc2[nH]c(=O)c(Br)cc21.
What is the InChIKey of 3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The InChIKey is QEYSNUUSTRQLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c1-6-5-18(11(20)12(14,15)16)3-2-9-7(6)4-8(13)10(19)17-9/h4,6H,2-3,5H2,1H3,(H,17,19).
What are the key properties of 3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
3-bromo-5-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 3-bromo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 23654111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).