N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C21H22ClNO6 — CID 167871152

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1OC
InChIInChI=1S/C21H22ClNO6/c1-26-17-6-4-13(10-18(17)27-2)16(24)5-7-21(25)23-15-12-20-19(11-14(15)22)28-8-3-9-29-20/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,23,25)
InChIKeyGJNPBZIFQHJBPX-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.12
Rot. Bonds7

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 167871152) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID167871152
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1OC
InChIInChI=1S/C21H22ClNO6/c1-26-17-6-4-13(10-18(17)27-2)16(24)5-7-21(25)23-15-12-20-19(11-14(15)22)28-8-3-9-29-20/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,23,25)
InChIKeyGJNPBZIFQHJBPX-UHFFFAOYSA-N
XLogP4.12
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55460415
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143686
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methoxy-4-(3-methylbutoxy)benzamide
CID 55460598
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide
CID 38976932
N-(2-cyclopentylsulfanylphenyl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 43074199
[2-(2-methoxyanilino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892605
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 167871152) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1OC.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is GJNPBZIFQHJBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-26-17-6-4-13(10-18(17)27-2)16(24)5-7-21(25)23-15-12-20-19(11-14(15)22)28-8-3-9-29-20/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,23,25).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 419.86 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 167871152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).