(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone

C19H21FN4O3 — CID 126779738

IUPAC(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCOc1ccnc(N2CCC(C(=O)N3CCOc4cc(F)ccc43)CC2)n1
InChIInChI=1S/C19H21FN4O3/c1-26-17-4-7-21-19(22-17)23-8-5-13(6-9-23)18(25)24-10-11-27-16-12-14(20)2-3-15(16)24/h2-4,7,12-13H,5-6,8-11H2,1H3
InChIKeyYIQUPPGXKBMVAE-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.27
Rot. Bonds3

About (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone

(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 126779738) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID126779738
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCOc1ccnc(N2CCC(C(=O)N3CCOc4cc(F)ccc43)CC2)n1
InChIInChI=1S/C19H21FN4O3/c1-26-17-4-7-21-19(22-17)23-8-5-13(6-9-23)18(25)24-10-11-27-16-12-14(20)2-3-15(16)24/h2-4,7,12-13H,5-6,8-11H2,1H3
InChIKeyYIQUPPGXKBMVAE-UHFFFAOYSA-N
XLogP2.27
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone (CID 126779738) is (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone is COc1ccnc(N2CCC(C(=O)N3CCOc4cc(F)ccc43)CC2)n1.
What is the InChIKey of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is YIQUPPGXKBMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-26-17-4-7-21-19(22-17)23-8-5-13(6-9-23)18(25)24-10-11-27-16-12-14(20)2-3-15(16)24/h2-4,7,12-13H,5-6,8-11H2,1H3.
What are the key properties of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 372.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 126779738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).