N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide

C14H13BrN2O4 — CID 43549100

IUPACN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1ccc(Br)o1)OCCCO2
InChIInChI=1S/C14H13BrN2O4/c15-13-3-2-10(21-13)14(18)17-9-7-12-11(6-8(9)16)19-4-1-5-20-12/h2-3,6-7H,1,4-5,16H2,(H,17,18)
InChIKeyANNICINYIWAILE-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.04
Rot. Bonds2

About N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide (PubChem CID 43549100) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide
PubChem CID43549100
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1ccc(Br)o1)OCCCO2
InChIInChI=1S/C14H13BrN2O4/c15-13-3-2-10(21-13)14(18)17-9-7-12-11(6-8(9)16)19-4-1-5-20-12/h2-3,6-7H,1,4-5,16H2,(H,17,18)
InChIKeyANNICINYIWAILE-UHFFFAOYSA-N
XLogP3.04
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide 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-(6-amino-1,3-benzodioxol-5-yl)-5-chlorofuran-2-carboxamide
CID 103807343
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 43548190
methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
CID 43551379
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
CID 43548159
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide
CID 80534473
5-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)furan-2-carboxamide
CID 34441377
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
CID 27761113
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide
CID 65199939
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79975307

Frequently Asked Questions

What is the IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide?
The IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide (CID 43549100) is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide?
The canonical SMILES for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide is Nc1cc2c(cc1NC(=O)c1ccc(Br)o1)OCCCO2.
What is the InChIKey of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide?
The InChIKey is ANNICINYIWAILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-13-3-2-10(21-13)14(18)17-9-7-12-11(6-8(9)16)19-4-1-5-20-12/h2-3,6-7H,1,4-5,16H2,(H,17,18).
What are the key properties of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide?
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide has a molecular weight of 353.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide is sourced from PubChem (CID 43549100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).