N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C17H16ClNO4 — CID 50812434

IUPACN-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(Cl)c1)OCCCO2
InChIInChI=1S/C17H16ClNO4/c1-21-14-10-16-15(22-6-3-7-23-16)9-13(14)17(20)19-12-5-2-4-11(18)8-12/h2,4-5,8-10H,3,6-7H2,1H3,(H,19,20)
InChIKeyCGXLMRQYSPURQN-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.76
Rot. Bonds3

About N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 50812434) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID50812434
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC NameN-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(Cl)c1)OCCCO2
InChIInChI=1S/C17H16ClNO4/c1-21-14-10-16-15(22-6-3-7-23-16)9-13(14)17(20)19-12-5-2-4-11(18)8-12/h2,4-5,8-10H,3,6-7H2,1H3,(H,19,20)
InChIKeyCGXLMRQYSPURQN-UHFFFAOYSA-N
XLogP3.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812399
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate
CID 50812484
N-(3-chlorophenyl)-2-hydroxy-4-methoxybenzamide
CID 5274047
5-chloro-4-iodo-2-methoxy-N-(3-methoxyphenyl)benzamide
CID 52577352
N-(3-chlorophenyl)-6-methoxy-2H-chromene-3-carboxamide
CID 1478813
N-(3-chlorophenyl)-7-methoxy-2-(oxan-4-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 155437280
N-(3-chlorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 146256158
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 86961557
5-chloro-N-[3-(1-hydroxyethyl)phenyl]-2-methoxybenzamide
CID 11841436

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 50812434) is N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(Cl)c1)OCCCO2.
What is the InChIKey of N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is CGXLMRQYSPURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-21-14-10-16-15(22-6-3-7-23-16)9-13(14)17(20)19-12-5-2-4-11(18)8-12/h2,4-5,8-10H,3,6-7H2,1H3,(H,19,20).
What are the key properties of N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 333.77 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 50812434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).