4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide

C22H20N2O4 — CID 8850188

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1cccc2ncccc12
InChIInChI=1S/C22H20N2O4/c25-19(15-7-9-20-21(14-15)28-13-3-12-27-20)8-10-22(26)24-18-6-1-5-17-16(18)4-2-11-23-17/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H,24,26)
InChIKeyFWJFGHFAOILIDN-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.00
Rot. Bonds5

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide (PubChem CID 8850188) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide
PubChem CID8850188
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1cccc2ncccc12
InChIInChI=1S/C22H20N2O4/c25-19(15-7-9-20-21(14-15)28-13-3-12-27-20)8-10-22(26)24-18-6-1-5-17-16(18)4-2-11-23-17/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H,24,26)
InChIKeyFWJFGHFAOILIDN-UHFFFAOYSA-N
XLogP4.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 51155427
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 17453954
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
4-chloro-N-[3-oxo-3-(quinolin-5-ylamino)propyl]benzamide
CID 26888649
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide
CID 34278013
[2-(2-methoxyanilino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892605
2-chloro-N-quinolin-5-ylacetamide;hydrochloride
CID 155943918
N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17394587
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 78772171

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide (CID 8850188) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1cccc2ncccc12.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide?
The InChIKey is FWJFGHFAOILIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-19(15-7-9-20-21(14-15)28-13-3-12-27-20)8-10-22(26)24-18-6-1-5-17-16(18)4-2-11-23-17/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H,24,26).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide has a molecular weight of 376.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-N-quinolin-5-ylbutanamide is sourced from PubChem (CID 8850188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).