1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one

C20H26N4O2 — CID 23820802

IUPAC1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one
SMILESCc1nn(C)c2c1N(CCC1CCCCN1C)C(=O)c1ccccc1O2
InChIInChI=1S/C20H26N4O2/c1-14-18-20(23(3)21-14)26-17-10-5-4-9-16(17)19(25)24(18)13-11-15-8-6-7-12-22(15)2/h4-5,9-10,15H,6-8,11-13H2,1-3H3
InChIKeyDXEXLSHXJGPGNP-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.36
Rot. Bonds3

About 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one

1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one (PubChem CID 23820802) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one
PubChem CID23820802
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one
SMILESCc1nn(C)c2c1N(CCC1CCCCN1C)C(=O)c1ccccc1O2
InChIInChI=1S/C20H26N4O2/c1-14-18-20(23(3)21-14)26-17-10-5-4-9-16(17)19(25)24(18)13-11-15-8-6-7-12-22(15)2/h4-5,9-10,15H,6-8,11-13H2,1-3H3
InChIKeyDXEXLSHXJGPGNP-UHFFFAOYSA-N
XLogP3.36
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one with MolForge

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Related Compounds

7-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]indole-2,3-dione
CID 107912779
2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 107914190
1-[2-(1-methylpiperidin-2-yl)ethyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 107913495
1-methyl-2-[2-(5-methylpyrazol-1-yl)ethyl]piperidine
CID 107914184
1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid
CID 107912892
6-bromo-1-[2-(1-methylpiperidin-2-yl)ethyl]indole-2,3-dione
CID 107912778
7,8-dimethyl-3-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]quinazolin-4-one
CID 39830800
6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one
CID 107912116
6-fluoro-4-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]-1,4-benzoxazin-3-one
CID 97206499
2-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]phenol
CID 153351940
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)ethanamine
CID 78823684

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one (CID 23820802) is 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one is Cc1nn(C)c2c1N(CCC1CCCCN1C)C(=O)c1ccccc1O2.
What is the InChIKey of 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one?
The InChIKey is DXEXLSHXJGPGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-18-20(23(3)21-14)26-17-10-5-4-9-16(17)19(25)24(18)13-11-15-8-6-7-12-22(15)2/h4-5,9-10,15H,6-8,11-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one?
1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one has a molecular weight of 354.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethyl]pyrazolo[5,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 23820802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).