(2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C20H19N3O2 — CID 121278214

IUPAC(2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)cnn1-c1ccccc1
InChIInChI=1S/C20H19N3O2/c1-13-11-19(24)22-18-10-6-9-16(20(18)25-13)17-12-21-23(14(17)2)15-7-4-3-5-8-15/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyMGZAQIJJDQPONH-CYBMUJFWSA-N
MW333.39 g/mol
LogP3.96
Rot. Bonds2

About (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278214) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278214
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)cnn1-c1ccccc1
InChIInChI=1S/C20H19N3O2/c1-13-11-19(24)22-18-10-6-9-16(20(18)25-13)17-12-21-23(14(17)2)15-7-4-3-5-8-15/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyMGZAQIJJDQPONH-CYBMUJFWSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 1235418
2-(4-Fluoro-phenyl)-n-[3-(2-methyl-2h-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-acetamide
CID 155921788
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-N-(2-methoxyphenyl)acetamide
CID 9550433
US10206931, Example 155
CID 121277985
(2R)-9-(1,4-dimethylindazol-5-
CID 121277991
US10206931, Example 150
CID 121277998
(2R)-9-(1,6-dimethylindazol-5-
CID 121278054
(2R)-9-(1,3-dimethylindazol-5-
CID 121278058
(2R)-9-(1H-indazol-5-yl)-2-
CID 121278082
(2R)-9-(1-tert-butylpyrazol-4-
CID 121278085
(2R)-9-(3-cyclopropyl-1-
CID 121278094
(2R)-9-(2,6-dimethylindazol-5-
CID 121278111

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278214) is (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)cnn1-c1ccccc1.
What is the InChIKey of (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is MGZAQIJJDQPONH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-11-19(24)22-18-10-6-9-16(20(18)25-13)17-12-21-23(14(17)2)15-7-4-3-5-8-15/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 333.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-9-(5-methyl-1-phenylpyrazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).