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

C27H27N3O2 — CID 42169197

IUPAC(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
SMILESO[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cn[nH]c1-c1ccccc1)CCO2
InChIInChI=1S/C27H27N3O2/c31-25(15-20-7-3-1-4-8-20)22-11-12-26-23(16-22)18-30(13-14-32-26)19-24-17-28-29-27(24)21-9-5-2-6-10-21/h1-12,16-17,25,31H,13-15,18-19H2,(H,28,29)/t25-/m1/s1
InChIKeyLXZRPQKTPRFWSN-RUZDIDTESA-N
MW425.53 g/mol
LogP4.75
Rot. Bonds6

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

(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol (PubChem CID 42169197) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
PubChem CID42169197
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
SMILESO[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cn[nH]c1-c1ccccc1)CCO2
InChIInChI=1S/C27H27N3O2/c31-25(15-20-7-3-1-4-8-20)22-11-12-26-23(16-22)18-30(13-14-32-26)19-24-17-28-29-27(24)21-9-5-2-6-10-21/h1-12,16-17,25,31H,13-15,18-19H2,(H,28,29)/t25-/m1/s1
InChIKeyLXZRPQKTPRFWSN-RUZDIDTESA-N
XLogP4.75
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The IUPAC name of (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol (CID 42169197) is (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol.
What is the SMILES notation for (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The canonical SMILES for (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol is O[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cn[nH]c1-c1ccccc1)CCO2.
What is the InChIKey of (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The InChIKey is LXZRPQKTPRFWSN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N3O2/c31-25(15-20-7-3-1-4-8-20)22-11-12-26-23(16-22)18-30(13-14-32-26)19-24-17-28-29-27(24)21-9-5-2-6-10-21/h1-12,16-17,25,31H,13-15,18-19H2,(H,28,29)/t25-/m1/s1.
What are the key properties of (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol has a molecular weight of 425.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol is sourced from PubChem (CID 42169197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).