6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide

C31H24FN3O6 — CID 66755497

IUPAC6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1.O=C(O)c1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H17N3O2.C9H7FO4/c26-21(16-11-5-2-6-12-16)25-20-22(27)23-18-14-8-7-13-17(18)19(24-20)15-9-3-1-4-10-15;10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-14,20H,(H,23,27)(H,25,26);1-2H,3-4H2,(H,11,12)
InChIKeyOVJRVSWGTJTXJF-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.62
Rot. Bonds4

About 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide

6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide (PubChem CID 66755497) has the molecular formula C31H24FN3O6 and a molecular weight of 553.55 g/mol. Its IUPAC name is 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide.

Molecular Properties

Compound Name6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
PubChem CID66755497
Molecular FormulaC31H24FN3O6
Molecular Weight553.55 g/mol
Exact Mass553.16
IUPAC Name6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1.O=C(O)c1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H17N3O2.C9H7FO4/c26-21(16-11-5-2-6-12-16)25-20-22(27)23-18-14-8-7-13-17(18)19(24-20)15-9-3-1-4-10-15;10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-14,20H,(H,23,27)(H,25,26);1-2H,3-4H2,(H,11,12)
InChIKeyOVJRVSWGTJTXJF-UHFFFAOYSA-N
XLogP4.62
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide?
The IUPAC name of 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide (CID 66755497) is 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide.
What is the SMILES notation for 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide?
The canonical SMILES for 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide is O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1.O=C(O)c1cc(F)cc2c1OCOC2.
What is the InChIKey of 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide?
The InChIKey is OVJRVSWGTJTXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2.C9H7FO4/c26-21(16-11-5-2-6-12-16)25-20-22(27)23-18-14-8-7-13-17(18)19(24-20)15-9-3-1-4-10-15;10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-14,20H,(H,23,27)(H,25,26);1-2H,3-4H2,(H,11,12).
What are the key properties of 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide?
6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide has a molecular weight of 553.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide is sourced from PubChem (CID 66755497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).