(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone

C18H18F2N4O2 — CID 138699318

IUPAC(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(F)cn2)CC1)N1CCOc2cc(F)ccc21
InChIInChI=1S/C18H18F2N4O2/c19-13-1-3-15-16(11-13)26-10-9-24(15)18(25)23-7-5-22(6-8-23)17-4-2-14(20)12-21-17/h1-4,11-12H,5-10H2
InChIKeyWSYBNGMSDUJUOP-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.50
Rot. Bonds1

About (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone

(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 138699318) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID138699318
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(F)cn2)CC1)N1CCOc2cc(F)ccc21
InChIInChI=1S/C18H18F2N4O2/c19-13-1-3-15-16(11-13)26-10-9-24(15)18(25)23-7-5-22(6-8-23)17-4-2-14(20)12-21-17/h1-4,11-12H,5-10H2
InChIKeyWSYBNGMSDUJUOP-UHFFFAOYSA-N
XLogP2.50
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone (CID 138699318) is (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone is O=C(N1CCN(c2ccc(F)cn2)CC1)N1CCOc2cc(F)ccc21.
What is the InChIKey of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is WSYBNGMSDUJUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c19-13-1-3-15-16(11-13)26-10-9-24(15)18(25)23-7-5-22(6-8-23)17-4-2-14(20)12-21-17/h1-4,11-12H,5-10H2.
What are the key properties of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 360.36 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 138699318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).