(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone

C20H21N3O4 — CID 45175695

IUPAC(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
SMILESCCCCC1CN(C(=O)c2ccc3c(c2)no[n+]3[O-])Cc2ccccc2O1
InChIInChI=1S/C20H21N3O4/c1-2-3-7-16-13-22(12-15-6-4-5-8-19(15)26-16)20(24)14-9-10-18-17(11-14)21-27-23(18)25/h4-6,8-11,16H,2-3,7,12-13H2,1H3
InChIKeyPNJRQWIJBNBSIN-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.05
Rot. Bonds4

About (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone

(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone (PubChem CID 45175695) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone.

Molecular Properties

Compound Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
PubChem CID45175695
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
SMILESCCCCC1CN(C(=O)c2ccc3c(c2)no[n+]3[O-])Cc2ccccc2O1
InChIInChI=1S/C20H21N3O4/c1-2-3-7-16-13-22(12-15-6-4-5-8-19(15)26-16)20(24)14-9-10-18-17(11-14)21-27-23(18)25/h4-6,8-11,16H,2-3,7,12-13H2,1H3
InChIKeyPNJRQWIJBNBSIN-UHFFFAOYSA-N
XLogP3.05
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[4-[4-(2-(2-Fluoroethoxy)phenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589178
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)piperidin-3-yl](3-isopropoxyphenyl)methanone
CID 16188175
[4-(2-Methoxyphenyl)piperazin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
CID 172434311
1-oxido-N-[2-(2-oxochromen-6-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 177379054
1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 177379055
N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide
CID 46995544
(E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118270982
1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 173593957
5-({3-[(4-Fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2,1,3-benzoxadiazole
CID 70719761
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide
CID 75440917
2,1,3-benzoxadiazol-5-yl-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 96373096
2,1,3-benzoxadiazol-5-yl-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 96373098

Frequently Asked Questions

What is the IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
The IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone (CID 45175695) is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone.
What is the SMILES notation for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
The canonical SMILES for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone is CCCCC1CN(C(=O)c2ccc3c(c2)no[n+]3[O-])Cc2ccccc2O1.
What is the InChIKey of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
The InChIKey is PNJRQWIJBNBSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-3-7-16-13-22(12-15-6-4-5-8-19(15)26-16)20(24)14-9-10-18-17(11-14)21-27-23(18)25/h4-6,8-11,16H,2-3,7,12-13H2,1H3.
What are the key properties of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone has a molecular weight of 367.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone is sourced from PubChem (CID 45175695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).