4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol

C17H21N3O2 — CID 146140643

IUPAC4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
SMILESCn1ncc(CN2CCOc3ccc(O)cc3C2)c1C1CC1
InChIInChI=1S/C17H21N3O2/c1-19-17(12-2-3-12)14(9-18-19)11-20-6-7-22-16-5-4-15(21)8-13(16)10-20/h4-5,8-9,12,21H,2-3,6-7,10-11H2,1H3
InChIKeyZKZCPDPWWILUFM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.40
Rot. Bonds3

About 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol

4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol (PubChem CID 146140643) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
PubChem CID146140643
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
SMILESCn1ncc(CN2CCOc3ccc(O)cc3C2)c1C1CC1
InChIInChI=1S/C17H21N3O2/c1-19-17(12-2-3-12)14(9-18-19)11-20-6-7-22-16-5-4-15(21)8-13(16)10-20/h4-5,8-9,12,21H,2-3,6-7,10-11H2,1H3
InChIKeyZKZCPDPWWILUFM-UHFFFAOYSA-N
XLogP2.40
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
The IUPAC name of 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol (CID 146140643) is 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol.
What is the SMILES notation for 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
The canonical SMILES for 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol is Cn1ncc(CN2CCOc3ccc(O)cc3C2)c1C1CC1.
What is the InChIKey of 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
The InChIKey is ZKZCPDPWWILUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-17(12-2-3-12)14(9-18-19)11-20-6-7-22-16-5-4-15(21)8-13(16)10-20/h4-5,8-9,12,21H,2-3,6-7,10-11H2,1H3.
What are the key properties of 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol has a molecular weight of 299.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol is sourced from PubChem (CID 146140643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).