3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one

C18H17N3O2 — CID 5257786

IUPAC3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one
SMILESCc1ccc2c(c1)Nc1c(n(C)n(-c3ccccc3)c1=O)CO2
InChIInChI=1S/C18H17N3O2/c1-12-8-9-16-14(10-12)19-17-15(11-23-16)20(2)21(18(17)22)13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3
InChIKeyNTSLJCRYKXKABP-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.12
Rot. Bonds1

About 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one

3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one (PubChem CID 5257786) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one.

Molecular Properties

Compound Name3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one
PubChem CID5257786
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one
SMILESCc1ccc2c(c1)Nc1c(n(C)n(-c3ccccc3)c1=O)CO2
InChIInChI=1S/C18H17N3O2/c1-12-8-9-16-14(10-12)19-17-15(11-23-16)20(2)21(18(17)22)13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3
InChIKeyNTSLJCRYKXKABP-UHFFFAOYSA-N
XLogP3.12
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6,18-dimethyl-12-methylidene-10,14,29,32,35,38-hexaoxa-3,21-diazapentacyclo[37.4.0.04,9.015,20.023,28]tritetraconta-1(43),4(9),5,7,15(20),16,18,23,25,27,39,41-dodecaene-2,22-dione
CID 11114961
6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23793584
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 55463317
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(heptan-4-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23795503
5-methyl-2-phenyl-3H-1,2,3-benzoxadiazole
CID 175723831
4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
CID 76611328
6-amino-1-methyl-3,4-dihydroquinolin-2-one;6-methyl-4H-1,4-benzoxazin-3-one
CID 143748256
1-(2-methyl-6,11-dihydrobenzo[c][1,5]benzoxazepin-9-yl)ethanone
CID 135039243
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one?
The IUPAC name of 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one (CID 5257786) is 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one.
What is the SMILES notation for 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one?
The canonical SMILES for 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one is Cc1ccc2c(c1)Nc1c(n(C)n(-c3ccccc3)c1=O)CO2.
What is the InChIKey of 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one?
The InChIKey is NTSLJCRYKXKABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-8-9-16-14(10-12)19-17-15(11-23-16)20(2)21(18(17)22)13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3.
What are the key properties of 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one?
3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one has a molecular weight of 307.35 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2-phenyl-4,10-dihydropyrazolo[3,4-c][1,5]benzoxazepin-1-one is sourced from PubChem (CID 5257786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).