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

C18H16ClNO3 — CID 100604710

IUPACN-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C18H16ClNO3/c19-13-2-4-14(5-3-13)20-17(21)12-1-6-15-16(9-12)23-11-18(7-8-18)10-22-15/h1-6,9H,7-8,10-11H2,(H,20,21)
InChIKeyRIDBRDWGBZNYAH-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.14
Rot. Bonds2

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

N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (PubChem CID 100604710) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
PubChem CID100604710
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC NameN-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C18H16ClNO3/c19-13-2-4-14(5-3-13)20-17(21)12-1-6-15-16(9-12)23-11-18(7-8-18)10-22-15/h1-6,9H,7-8,10-11H2,(H,20,21)
InChIKeyRIDBRDWGBZNYAH-UHFFFAOYSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604856
N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604958
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
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
N-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708628
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092867
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (CID 100604710) is N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCC1(CC1)CO2.
What is the InChIKey of N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is RIDBRDWGBZNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-13-2-4-14(5-3-13)20-17(21)12-1-6-15-16(9-12)23-11-18(7-8-18)10-22-15/h1-6,9H,7-8,10-11H2,(H,20,21).
What are the key properties of N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 329.78 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 100604710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).