N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

C18H15Cl2NO3 — CID 100604856

IUPACN-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C18H15Cl2NO3/c19-13-3-2-12(8-14(13)20)21-17(22)11-1-4-15-16(7-11)24-10-18(5-6-18)9-23-15/h1-4,7-8H,5-6,9-10H2,(H,21,22)
InChIKeyIDAJENBWUCJRED-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.80
Rot. Bonds2

About N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (PubChem CID 100604856) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
PubChem CID100604856
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC NameN-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C18H15Cl2NO3/c19-13-3-2-12(8-14(13)20)21-17(22)11-1-4-15-16(7-11)24-10-18(5-6-18)9-23-15/h1-4,7-8H,5-6,9-10H2,(H,21,22)
InChIKeyIDAJENBWUCJRED-UHFFFAOYSA-N
XLogP4.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604958
N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16775406
N-[(Z)-(2-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 133179455
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100606007
4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
CID 18989988
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (CID 100604856) is N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCC1(CC1)CO2.
What is the InChIKey of N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is IDAJENBWUCJRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c19-13-3-2-12(8-14(13)20)21-17(22)11-1-4-15-16(7-11)24-10-18(5-6-18)9-23-15/h1-4,7-8H,5-6,9-10H2,(H,21,22).
What are the key properties of N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 364.23 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 100604856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).