1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol

C26H33N3O2 — CID 45196597

IUPAC1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
SMILESCCn1nc(C)c(CN2CCOc3ccc(C(O)CCc4ccccc4)cc3C2)c1C
InChIInChI=1S/C26H33N3O2/c1-4-29-20(3)24(19(2)27-29)18-28-14-15-31-26-13-11-22(16-23(26)17-28)25(30)12-10-21-8-6-5-7-9-21/h5-9,11,13,16,25,30H,4,10,12,14-15,17-18H2,1-3H3
InChIKeyGKKWJGDZVVFWPS-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.58
Rot. Bonds7

About 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol

1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol (PubChem CID 45196597) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
PubChem CID45196597
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
SMILESCCn1nc(C)c(CN2CCOc3ccc(C(O)CCc4ccccc4)cc3C2)c1C
InChIInChI=1S/C26H33N3O2/c1-4-29-20(3)24(19(2)27-29)18-28-14-15-31-26-13-11-22(16-23(26)17-28)25(30)12-10-21-8-6-5-7-9-21/h5-9,11,13,16,25,30H,4,10,12,14-15,17-18H2,1-3H3
InChIKeyGKKWJGDZVVFWPS-UHFFFAOYSA-N
XLogP4.58
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol?
The IUPAC name of 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol (CID 45196597) is 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol?
The canonical SMILES for 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol is CCn1nc(C)c(CN2CCOc3ccc(C(O)CCc4ccccc4)cc3C2)c1C.
What is the InChIKey of 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol?
The InChIKey is GKKWJGDZVVFWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-29-20(3)24(19(2)27-29)18-28-14-15-31-26-13-11-22(16-23(26)17-28)25(30)12-10-21-8-6-5-7-9-21/h5-9,11,13,16,25,30H,4,10,12,14-15,17-18H2,1-3H3.
What are the key properties of 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol?
1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol has a molecular weight of 419.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 45196597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).