(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone

C18H23N3O2 — CID 45175301

IUPAC(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone
SMILESCCCCC1CN(C(=O)c2ccnn2C)Cc2ccccc2O1
InChIInChI=1S/C18H23N3O2/c1-3-4-8-15-13-21(18(22)16-10-11-19-20(16)2)12-14-7-5-6-9-17(14)23-15/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3
InChIKeyJDEGCFLPXGPSTQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.01
Rot. Bonds4

About (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone

(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone (PubChem CID 45175301) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone
PubChem CID45175301
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone
SMILESCCCCC1CN(C(=O)c2ccnn2C)Cc2ccccc2O1
InChIInChI=1S/C18H23N3O2/c1-3-4-8-15-13-21(18(22)16-10-11-19-20(16)2)12-14-7-5-6-9-17(14)23-15/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3
InChIKeyJDEGCFLPXGPSTQ-UHFFFAOYSA-N
XLogP3.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone (CID 45175301) is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone is CCCCC1CN(C(=O)c2ccnn2C)Cc2ccccc2O1.
What is the InChIKey of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone?
The InChIKey is JDEGCFLPXGPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-4-8-15-13-21(18(22)16-10-11-19-20(16)2)12-14-7-5-6-9-17(14)23-15/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3.
What are the key properties of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone?
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 45175301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).