N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide

C18H23NO4 — CID 17453954

IUPACN-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCCC1
InChIInChI=1S/C18H23NO4/c20-15(7-9-18(21)19-14-4-1-2-5-14)13-6-8-16-17(12-13)23-11-3-10-22-16/h6,8,12,14H,1-5,7,9-11H2,(H,19,21)
InChIKeyCHFQDEYNZUXHCY-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.87
Rot. Bonds5

About N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide

N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide (PubChem CID 17453954) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
PubChem CID17453954
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC NameN-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCCC1
InChIInChI=1S/C18H23NO4/c20-15(7-9-18(21)19-14-4-1-2-5-14)13-6-8-16-17(12-13)23-11-3-10-22-16/h6,8,12,14H,1-5,7,9-11H2,(H,19,21)
InChIKeyCHFQDEYNZUXHCY-UHFFFAOYSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
N-cyclopentyl-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344917
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
N-cycloheptyl-4-(4-methylphenyl)-4-oxobutanamide
CID 26711840
N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47031466
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(prop-2-enylamino)propan-1-one
CID 94273541

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
The IUPAC name of N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide (CID 17453954) is N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide.
What is the SMILES notation for N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
The canonical SMILES for N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
The InChIKey is CHFQDEYNZUXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-15(7-9-18(21)19-14-4-1-2-5-14)13-6-8-16-17(12-13)23-11-3-10-22-16/h6,8,12,14H,1-5,7,9-11H2,(H,19,21).
What are the key properties of N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide has a molecular weight of 317.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide is sourced from PubChem (CID 17453954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).