N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide

C19H17N3O4 — CID 4901592

IUPACN-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
SMILESCC(=CC(=O)Nc1cccc2nonc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17N3O4/c1-12(13-6-7-16-17(11-13)25-9-3-8-24-16)10-18(23)20-14-4-2-5-15-19(14)22-26-21-15/h2,4-7,10-11H,3,8-9H2,1H3,(H,20,23)
InChIKeyROUMTNILHCREFB-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.43
Rot. Bonds3

About N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide

N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide (PubChem CID 4901592) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
PubChem CID4901592
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
SMILESCC(=CC(=O)Nc1cccc2nonc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17N3O4/c1-12(13-6-7-16-17(11-13)25-9-3-8-24-16)10-18(23)20-14-4-2-5-15-19(14)22-26-21-15/h2,4-7,10-11H,3,8-9H2,1H3,(H,20,23)
InChIKeyROUMTNILHCREFB-UHFFFAOYSA-N
XLogP3.43
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,1,3-benzoxadiazol-4-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 4902362
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
CID 79729459
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide
CID 8850188
N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17394587
N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 52900916
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine
CID 79598163
N-(2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 38999351
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 1448355
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
CID 9120866

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide (CID 4901592) is N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide is CC(=CC(=O)Nc1cccc2nonc12)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
The InChIKey is ROUMTNILHCREFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12(13-6-7-16-17(11-13)25-9-3-8-24-16)10-18(23)20-14-4-2-5-15-19(14)22-26-21-15/h2,4-7,10-11H,3,8-9H2,1H3,(H,20,23).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide is sourced from PubChem (CID 4901592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).