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

C18H18ClNO3 — CID 17400861

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C18H18ClNO3/c19-14-11-16-17(23-10-4-9-22-16)12-15(14)20-18(21)8-7-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,20,21)
InChIKeyCVDVWYILARSAIH-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.07
Rot. Bonds4

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide (PubChem CID 17400861) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
PubChem CID17400861
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C18H18ClNO3/c19-14-11-16-17(23-10-4-9-22-16)12-15(14)20-18(21)8-7-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,20,21)
InChIKeyCVDVWYILARSAIH-UHFFFAOYSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
CID 55577808
methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate
CID 55993999
3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
CID 34272188
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16602077
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41471870
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51316456
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
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)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86861031
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55460910

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide (CID 17400861) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide?
The InChIKey is CVDVWYILARSAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-14-11-16-17(23-10-4-9-22-16)12-15(14)20-18(21)8-7-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,20,21).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide has a molecular weight of 331.80 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide is sourced from PubChem (CID 17400861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).