(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone

C20H17FN4O2 — CID 139013036

IUPAC(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone
SMILESCc1ccc(Nc2cccc(C(=O)N3CCOc4ccc(F)cc43)c2)nn1
InChIInChI=1S/C20H17FN4O2/c1-13-5-8-19(24-23-13)22-16-4-2-3-14(11-16)20(26)25-9-10-27-18-7-6-15(21)12-17(18)25/h2-8,11-12H,9-10H2,1H3,(H,22,24)
InChIKeyLPYNKFBLIWFFRK-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.71
Rot. Bonds3

About (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone

(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone (PubChem CID 139013036) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone
PubChem CID139013036
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone
SMILESCc1ccc(Nc2cccc(C(=O)N3CCOc4ccc(F)cc43)c2)nn1
InChIInChI=1S/C20H17FN4O2/c1-13-5-8-19(24-23-13)22-16-4-2-3-14(11-16)20(26)25-9-10-27-18-7-6-15(21)12-17(18)25/h2-8,11-12H,9-10H2,1H3,(H,22,24)
InChIKeyLPYNKFBLIWFFRK-UHFFFAOYSA-N
XLogP3.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone?
The IUPAC name of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone (CID 139013036) is (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone.
What is the SMILES notation for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone?
The canonical SMILES for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone is Cc1ccc(Nc2cccc(C(=O)N3CCOc4ccc(F)cc43)c2)nn1.
What is the InChIKey of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone?
The InChIKey is LPYNKFBLIWFFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-13-5-8-19(24-23-13)22-16-4-2-3-14(11-16)20(26)25-9-10-27-18-7-6-15(21)12-17(18)25/h2-8,11-12H,9-10H2,1H3,(H,22,24).
What are the key properties of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone?
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone has a molecular weight of 364.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[3-[(6-methylpyridazin-3-yl)amino]phenyl]methanone is sourced from PubChem (CID 139013036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).