1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol

C24H26FN3O2S — CID 42398054

IUPAC1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
SMILESOC1(c2ccc3c(c2)CN(Cc2nccs2)CCO3)CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H26FN3O2S/c25-20-3-1-2-4-21(20)28-10-7-24(29,8-11-28)19-5-6-22-18(15-19)16-27(12-13-30-22)17-23-26-9-14-31-23/h1-6,9,14-15,29H,7-8,10-13,16-17H2
InChIKeyRBMMWMZKFBNCCC-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.16
Rot. Bonds4

About 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol

1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol (PubChem CID 42398054) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
PubChem CID42398054
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
SMILESOC1(c2ccc3c(c2)CN(Cc2nccs2)CCO3)CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H26FN3O2S/c25-20-3-1-2-4-21(20)28-10-7-24(29,8-11-28)19-5-6-22-18(15-19)16-27(12-13-30-22)17-23-26-9-14-31-23/h1-6,9,14-15,29H,7-8,10-13,16-17H2
InChIKeyRBMMWMZKFBNCCC-UHFFFAOYSA-N
XLogP4.16
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
The IUPAC name of 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol (CID 42398054) is 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
The canonical SMILES for 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol is OC1(c2ccc3c(c2)CN(Cc2nccs2)CCO3)CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
The InChIKey is RBMMWMZKFBNCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c25-20-3-1-2-4-21(20)28-10-7-24(29,8-11-28)19-5-6-22-18(15-19)16-27(12-13-30-22)17-23-26-9-14-31-23/h1-6,9,14-15,29H,7-8,10-13,16-17H2.
What are the key properties of 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol has a molecular weight of 439.56 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol is sourced from PubChem (CID 42398054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).