(1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C22H23N3O3 — CID 56722608

IUPAC(1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1cc(C(=O)N2CCOc3c(O)cc(-c4ccccc4C)cc3C2)cn1
InChIInChI=1S/C22H23N3O3/c1-3-25-14-18(12-23-25)22(27)24-8-9-28-21-17(13-24)10-16(11-20(21)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3
InChIKeyGJNXQZSAYMXMFA-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.62
Rot. Bonds3

About (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 56722608) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID56722608
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1cc(C(=O)N2CCOc3c(O)cc(-c4ccccc4C)cc3C2)cn1
InChIInChI=1S/C22H23N3O3/c1-3-25-14-18(12-23-25)22(27)24-8-9-28-21-17(13-24)10-16(11-20(21)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3
InChIKeyGJNXQZSAYMXMFA-UHFFFAOYSA-N
XLogP3.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzylpyrazol-4-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 168272137
9-methoxy-7-(4-methylphenyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42340762
7-(1-benzothien-3-yl)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56739790
4-[(1-allyl-1H-pyrazol-4-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56754859
(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183279
1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
CID 45166087
4-[(4-methyl-1H-pyrazol-1-yl)acetyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 56708914
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 166010575
1-[(3S)-7-(4-Fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-YL]-3-(1H-pyrazol-1-YL)-1-propanone
CID 137911989
(1-Ethyl-1H-pyrazol-4-YL)[(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-YL]methanone
CID 137912009
1-[(3S)-7-(3-Fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-YL]-3-(4-methyl-1H-pyrazol-1-YL)-1-propanone
CID 137912012
1-[(3S)-7-(4-Fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-YL]-3-(4-methyl-1H-pyrazol-1-YL)-1-propanone
CID 137912022

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 56722608) is (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCn1cc(C(=O)N2CCOc3c(O)cc(-c4ccccc4C)cc3C2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is GJNXQZSAYMXMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-25-14-18(12-23-25)22(27)24-8-9-28-21-17(13-24)10-16(11-20(21)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 377.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 56722608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).