5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine

C18H17FN4O — CID 42599248

IUPAC5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine
SMILESNc1cc(CN2CCOc3ccc(F)cc32)n(-c2ccccc2)n1
InChIInChI=1S/C18H17FN4O/c19-13-6-7-17-16(10-13)22(8-9-24-17)12-15-11-18(20)21-23(15)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H2,20,21)
InChIKeyYRRJEWNZKNLBHF-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.99
Rot. Bonds3

About 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine

5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine (PubChem CID 42599248) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine.

Molecular Properties

Compound Name5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine
PubChem CID42599248
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine
SMILESNc1cc(CN2CCOc3ccc(F)cc32)n(-c2ccccc2)n1
InChIInChI=1S/C18H17FN4O/c19-13-6-7-17-16(10-13)22(8-9-24-17)12-15-11-18(20)21-23(15)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H2,20,21)
InChIKeyYRRJEWNZKNLBHF-UHFFFAOYSA-N
XLogP2.99
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine?
The IUPAC name of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine (CID 42599248) is 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine.
What is the SMILES notation for 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine?
The canonical SMILES for 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine is Nc1cc(CN2CCOc3ccc(F)cc32)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine?
The InChIKey is YRRJEWNZKNLBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-13-6-7-17-16(10-13)22(8-9-24-17)12-15-11-18(20)21-23(15)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H2,20,21).
What are the key properties of 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine?
5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine has a molecular weight of 324.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine is sourced from PubChem (CID 42599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).