10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid

C13H9BrFN3O4 — CID 86693165

IUPAC10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid
SMILESNC(=O)c1nc2n(c1C(=O)O)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C13H9BrFN3O4/c14-6-3-5-8(4-7(6)15)22-2-1-18-10(13(20)21)9(11(16)19)17-12(5)18/h3-4H,1-2H2,(H2,16,19)(H,20,21)
InChIKeyRLRLRIKPKSBOET-UHFFFAOYSA-N
MW370.13 g/mol
LogP1.64
Rot. Bonds2

About 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid

10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid (PubChem CID 86693165) has the molecular formula C13H9BrFN3O4 and a molecular weight of 370.13 g/mol. Its IUPAC name is 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid.

Molecular Properties

Compound Name10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid
PubChem CID86693165
Molecular FormulaC13H9BrFN3O4
Molecular Weight370.13 g/mol
Exact Mass368.98
IUPAC Name10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid
SMILESNC(=O)c1nc2n(c1C(=O)O)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C13H9BrFN3O4/c14-6-3-5-8(4-7(6)15)22-2-1-18-10(13(20)21)9(11(16)19)17-12(5)18/h3-4H,1-2H2,(H2,16,19)(H,20,21)
InChIKeyRLRLRIKPKSBOET-UHFFFAOYSA-N
XLogP1.64
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid?
The IUPAC name of 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid (CID 86693165) is 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid.
What is the SMILES notation for 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid?
The canonical SMILES for 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid is NC(=O)c1nc2n(c1C(=O)O)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid?
The InChIKey is RLRLRIKPKSBOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O4/c14-6-3-5-8(4-7(6)15)22-2-1-18-10(13(20)21)9(11(16)19)17-12(5)18/h3-4H,1-2H2,(H2,16,19)(H,20,21).
What are the key properties of 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid?
10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid has a molecular weight of 370.13 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid is sourced from PubChem (CID 86693165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).