2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid

C12H9F2NO5 — CID 141129023

IUPAC2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid
SMILESO=C1CCCN(C(=O)O)c2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C12H9F2NO5/c13-12(14)19-9-4-6-7(5-10(9)20-12)15(11(17)18)3-1-2-8(6)16/h4-5H,1-3H2,(H,17,18)
InChIKeyMQYRILVOLSNSAJ-UHFFFAOYSA-N
MW285.20 g/mol
LogP2.47
Rot. Bonds

About 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid

2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid (PubChem CID 141129023) has the molecular formula C12H9F2NO5 and a molecular weight of 285.20 g/mol. Its IUPAC name is 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid
PubChem CID141129023
Molecular FormulaC12H9F2NO5
Molecular Weight285.20 g/mol
Exact Mass285.04
IUPAC Name2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid
SMILESO=C1CCCN(C(=O)O)c2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C12H9F2NO5/c13-12(14)19-9-4-6-7(5-10(9)20-12)15(11(17)18)3-1-2-8(6)16/h4-5H,1-3H2,(H,17,18)
InChIKeyMQYRILVOLSNSAJ-UHFFFAOYSA-N
XLogP2.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid?
The IUPAC name of 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid (CID 141129023) is 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid?
The canonical SMILES for 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid is O=C1CCCN(C(=O)O)c2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid?
The InChIKey is MQYRILVOLSNSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO5/c13-12(14)19-9-4-6-7(5-10(9)20-12)15(11(17)18)3-1-2-8(6)16/h4-5H,1-3H2,(H,17,18).
What are the key properties of 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid?
2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid has a molecular weight of 285.20 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid is sourced from PubChem (CID 141129023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).