(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol

C27H26FN3O2 — CID 42483481

IUPAC(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
SMILESO[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cn[nH]c1-c1ccc(F)cc1)CCO2
InChIInChI=1S/C27H26FN3O2/c28-24-9-6-20(7-10-24)27-23(16-29-30-27)18-31-12-13-33-26-11-8-21(15-22(26)17-31)25(32)14-19-4-2-1-3-5-19/h1-11,15-16,25,32H,12-14,17-18H2,(H,29,30)/t25-/m1/s1
InChIKeySCTBNSAPSCMRSO-RUZDIDTESA-N
MW443.52 g/mol
LogP4.89
Rot. Bonds6

About (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol

(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (PubChem CID 42483481) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.

Molecular Properties

Compound Name(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
PubChem CID42483481
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
SMILESO[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cn[nH]c1-c1ccc(F)cc1)CCO2
InChIInChI=1S/C27H26FN3O2/c28-24-9-6-20(7-10-24)27-23(16-29-30-27)18-31-12-13-33-26-11-8-21(15-22(26)17-31)25(32)14-19-4-2-1-3-5-19/h1-11,15-16,25,32H,12-14,17-18H2,(H,29,30)/t25-/m1/s1
InChIKeySCTBNSAPSCMRSO-RUZDIDTESA-N
XLogP4.89
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The IUPAC name of (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (CID 42483481) is (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.
What is the SMILES notation for (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The canonical SMILES for (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is O[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cn[nH]c1-c1ccc(F)cc1)CCO2.
What is the InChIKey of (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The InChIKey is SCTBNSAPSCMRSO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26FN3O2/c28-24-9-6-20(7-10-24)27-23(16-29-30-27)18-31-12-13-33-26-11-8-21(15-22(26)17-31)25(32)14-19-4-2-1-3-5-19/h1-11,15-16,25,32H,12-14,17-18H2,(H,29,30)/t25-/m1/s1.
What are the key properties of (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol has a molecular weight of 443.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is sourced from PubChem (CID 42483481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).