3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C22H24FN5O — CID 139725023

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFc1ccc(N2CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)cc1
InChIInChI=1S/C22H24FN5O/c23-17-5-7-18(8-6-17)27-13-11-26(12-14-27)10-9-21-24-25-22-19-3-1-2-4-20(19)29-16-15-28(21)22/h1-8H,9-16H2
InChIKeyVKCATBAQGJZKQN-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.84
Rot. Bonds4

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 139725023) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID139725023
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFc1ccc(N2CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)cc1
InChIInChI=1S/C22H24FN5O/c23-17-5-7-18(8-6-17)27-13-11-26(12-14-27)10-9-21-24-25-22-19-3-1-2-4-20(19)29-16-15-28(21)22/h1-8H,9-16H2
InChIKeyVKCATBAQGJZKQN-UHFFFAOYSA-N
XLogP2.84
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 139725023) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Fc1ccc(N2CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is VKCATBAQGJZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c23-17-5-7-18(8-6-17)27-13-11-26(12-14-27)10-9-21-24-25-22-19-3-1-2-4-20(19)29-16-15-28(21)22/h1-8H,9-16H2.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 393.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 139725023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).