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

C21H23NO5 — CID 93070562

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23NO5/c1-2-16(14-4-6-17-19(12-14)25-9-3-8-24-17)22-21(23)15-5-7-18-20(13-15)27-11-10-26-18/h4-7,12-13,16H,2-3,8-11H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyUUQSCDAYOLXEOJ-INIZCTEOSA-N
MW369.42 g/mol
LogP3.50
Rot. Bonds4

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

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 93070562) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID93070562
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23NO5/c1-2-16(14-4-6-17-19(12-14)25-9-3-8-24-17)22-21(23)15-5-7-18-20(13-15)27-11-10-26-18/h4-7,12-13,16H,2-3,8-11H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyUUQSCDAYOLXEOJ-INIZCTEOSA-N
XLogP3.50
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 102554840
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55907467
4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 129467448
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119182132
N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728794
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 55953201
4-(2-amino-2-oxoethoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,5-dimethoxybenzamide
CID 55909030
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 93070562) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UUQSCDAYOLXEOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-2-16(14-4-6-17-19(12-14)25-9-3-8-24-17)22-21(23)15-5-7-18-20(13-15)27-11-10-26-18/h4-7,12-13,16H,2-3,8-11H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 93070562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).