9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

C18H17FN4O — CID 57382553

IUPAC9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
SMILESCn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3
InChIKeyRDUXJEGWTNOYDA-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.77
Rot. Bonds2

About 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine (PubChem CID 57382553) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine.

Molecular Properties

Compound Name9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
PubChem CID57382553
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
SMILESCn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3
InChIKeyRDUXJEGWTNOYDA-UHFFFAOYSA-N
XLogP2.77
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine?
The IUPAC name of 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine (CID 57382553) is 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine.
What is the SMILES notation for 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine?
The canonical SMILES for 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine is Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine?
The InChIKey is RDUXJEGWTNOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3.
What are the key properties of 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine?
9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine has a molecular weight of 324.36 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine is sourced from PubChem (CID 57382553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).