6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C22H24BrNO5 — CID 56728794

IUPAC6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCC(NC(=O)c1cc2c(cc1Br)OCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24BrNO5/c1-2-4-17(14-5-6-18-19(11-14)27-8-3-7-26-18)24-22(25)15-12-20-21(13-16(15)23)29-10-9-28-20/h5-6,11-13,17H,2-4,7-10H2,1H3,(H,24,25)
InChIKeyNKMKKYSMFOWEIP-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.65
Rot. Bonds5

About 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 56728794) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID56728794
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCC(NC(=O)c1cc2c(cc1Br)OCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24BrNO5/c1-2-4-17(14-5-6-18-19(11-14)27-8-3-7-26-18)24-22(25)15-12-20-21(13-16(15)23)29-10-9-28-20/h5-6,11-13,17H,2-4,7-10H2,1H3,(H,24,25)
InChIKeyNKMKKYSMFOWEIP-UHFFFAOYSA-N
XLogP4.65
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728788
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51499107
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide
CID 16677420
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 46954627
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 102554840
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 56728794) is 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCCC(NC(=O)c1cc2c(cc1Br)OCCO2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is NKMKKYSMFOWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-2-4-17(14-5-6-18-19(11-14)27-8-3-7-26-18)24-22(25)15-12-20-21(13-16(15)23)29-10-9-28-20/h5-6,11-13,17H,2-4,7-10H2,1H3,(H,24,25).
What are the key properties of 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 462.34 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 56728794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).