4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine

C21H20FN3O — CID 134805976

IUPAC4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine
SMILESFc1ccccc1CN1CCNc2cnc(Oc3ccccc3)cc2C1
InChIInChI=1S/C21H20FN3O/c22-19-9-5-4-6-16(19)14-25-11-10-23-20-13-24-21(12-17(20)15-25)26-18-7-2-1-3-8-18/h1-9,12-13,23H,10-11,14-15H2
InChIKeyWSGJVMWAHXMCSM-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.44
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine

4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine (PubChem CID 134805976) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine
PubChem CID134805976
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine
SMILESFc1ccccc1CN1CCNc2cnc(Oc3ccccc3)cc2C1
InChIInChI=1S/C21H20FN3O/c22-19-9-5-4-6-16(19)14-25-11-10-23-20-13-24-21(12-17(20)15-25)26-18-7-2-1-3-8-18/h1-9,12-13,23H,10-11,14-15H2
InChIKeyWSGJVMWAHXMCSM-UHFFFAOYSA-N
XLogP4.44
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine (CID 134805976) is 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine is Fc1ccccc1CN1CCNc2cnc(Oc3ccccc3)cc2C1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
The InChIKey is WSGJVMWAHXMCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c22-19-9-5-4-6-16(19)14-25-11-10-23-20-13-24-21(12-17(20)15-25)26-18-7-2-1-3-8-18/h1-9,12-13,23H,10-11,14-15H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine has a molecular weight of 349.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-7-phenoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine is sourced from PubChem (CID 134805976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).