(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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Related Compounds

(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
CID 45176515
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 45196239
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 42168256
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-pyridin-2-ylpropan-2-yl)propanamide
CID 45240920
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463826
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053

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).