7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine

C17H19FN4O — CID 171092612

IUPAC7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cnc(-c2ccc3c(c2)OCCN3)c(N2CCNCC2)c1
InChIInChI=1S/C17H19FN4O/c18-13-10-15(22-6-3-19-4-7-22)17(21-11-13)12-1-2-14-16(9-12)23-8-5-20-14/h1-2,9-11,19-20H,3-8H2
InChIKeyNBVAPDOTQZSPEQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.10
Rot. Bonds2

About 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine

7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 171092612) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID171092612
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cnc(-c2ccc3c(c2)OCCN3)c(N2CCNCC2)c1
InChIInChI=1S/C17H19FN4O/c18-13-10-15(22-6-3-19-4-7-22)17(21-11-13)12-1-2-14-16(9-12)23-8-5-20-14/h1-2,9-11,19-20H,3-8H2
InChIKeyNBVAPDOTQZSPEQ-UHFFFAOYSA-N
XLogP2.10
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 171092612) is 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine is Fc1cnc(-c2ccc3c(c2)OCCN3)c(N2CCNCC2)c1.
What is the InChIKey of 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is NBVAPDOTQZSPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-13-10-15(22-6-3-19-4-7-22)17(21-11-13)12-1-2-14-16(9-12)23-8-5-20-14/h1-2,9-11,19-20H,3-8H2.
What are the key properties of 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine?
7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 314.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-3-piperazin-1-yl-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 171092612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).