N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide

C19H20N4O3 — CID 50980542

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
SMILESCN(Cc1ccc2nonc2c1)C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C19H20N4O3/c1-22(11-14-6-7-16-17(10-14)21-26-20-16)19(24)13-23-8-9-25-18-5-3-2-4-15(18)12-23/h2-7,10H,8-9,11-13H2,1H3
InChIKeyUANHVYYLLINFHO-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.08
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide (PubChem CID 50980542) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
PubChem CID50980542
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
SMILESCN(Cc1ccc2nonc2c1)C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C19H20N4O3/c1-22(11-14-6-7-16-17(10-14)21-26-20-16)19(24)13-23-8-9-25-18-5-3-2-4-15(18)12-23/h2-7,10H,8-9,11-13H2,1H3
InChIKeyUANHVYYLLINFHO-UHFFFAOYSA-N
XLogP2.08
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol
CID 16188380
4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinone
CID 56909611
1-(2-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol
CID 45229072
(2,1,3-Benzoxadiazol-5-ylmethyl)cyclopropyl(2-ethoxybenzyl)amine
CID 46982305
8-(2,1,3-Benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70772370
2-(2-Aminoethoxy)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-N-methylbenzamide
CID 118764993
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide
CID 45169764
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
CID 45175695
1-{[4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide
CID 45208309
(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 45212245
5-{[2-(4-Methoxybenzyl)-4-morpholinyl]methyl}-2,1,3-benzoxadiazole
CID 45219268
2-[4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol
CID 45223985

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide (CID 50980542) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide is CN(Cc1ccc2nonc2c1)C(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide?
The InChIKey is UANHVYYLLINFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-22(11-14-6-7-16-17(10-14)21-26-20-16)19(24)13-23-8-9-25-18-5-3-2-4-15(18)12-23/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide has a molecular weight of 352.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide is sourced from PubChem (CID 50980542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).