3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C24H24FN5O2 — CID 139725054

IUPAC3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFc1ccc2c(C3CCN(CCc4nnc5n4CCOc4ccccc4-5)CC3)noc2c1
InChIInChI=1S/C24H24FN5O2/c25-17-5-6-18-21(15-17)32-28-23(18)16-7-10-29(11-8-16)12-9-22-26-27-24-19-3-1-2-4-20(19)31-14-13-30(22)24/h1-6,15-16H,7-14H2
InChIKeyLKUKXLKJLQBMKH-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.04
Rot. Bonds4

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 139725054) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID139725054
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFc1ccc2c(C3CCN(CCc4nnc5n4CCOc4ccccc4-5)CC3)noc2c1
InChIInChI=1S/C24H24FN5O2/c25-17-5-6-18-21(15-17)32-28-23(18)16-7-10-29(11-8-16)12-9-22-26-27-24-19-3-1-2-4-20(19)31-14-13-30(22)24/h1-6,15-16H,7-14H2
InChIKeyLKUKXLKJLQBMKH-UHFFFAOYSA-N
XLogP4.04
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 139725054) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-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-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Fc1ccc2c(C3CCN(CCc4nnc5n4CCOc4ccccc4-5)CC3)noc2c1.
What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is LKUKXLKJLQBMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-17-5-6-18-21(15-17)32-28-23(18)16-7-10-29(11-8-16)12-9-22-26-27-24-19-3-1-2-4-20(19)31-14-13-30(22)24/h1-6,15-16H,7-14H2.
What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 433.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 139725054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).