(3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15FN4O4 — CID 124875896

About (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 124875896) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 124875896
• Molecular Formula: C18H15FN4O4
• Molecular Weight: 370.34 g/mol
• Exact Mass: 370.11
• IUPAC Name: (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(NCCn1nnc2ccc(F)cc2c1=O)[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C18H15FN4O4/c19-11-5-6-13-12(9-11)18(25)23(22-21-13)8-7-20-17(24)16-10-26-14-3-1-2-4-15(14)27-16/h1-6,9,16H,7-8,10H2,(H,20,24)/t16-/m0/s1
• InChIKey: KCALLRPUVBNZJY-INIZCTEOSA-N
• XLogP: 0.89
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.34
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 124875896) is (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCn1nnc2ccc(F)cc2c1=O)[C@@H]1COc2ccccc2O1.

What is the InChIKey of (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is KCALLRPUVBNZJY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15FN4O4/c19-11-5-6-13-12(9-11)18(25)23(22-21-13)8-7-20-17(24)16-10-26-14-3-1-2-4-15(14)27-16/h1-6,9,16H,7-8,10H2,(H,20,24)/t16-/m0/s1.

What are the key properties of (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 370.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 124875896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).