4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide

C21H22FNO4 — CID 18118830

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)NCCc1cccc(F)c1
InChIInChI=1S/C21H22FNO4/c22-17-4-1-3-15(13-17)9-10-23-21(25)8-6-18(24)16-5-7-19-20(14-16)27-12-2-11-26-19/h1,3-5,7,13-14H,2,6,8-12H2,(H,23,25)
InChIKeyRQTVSSBMGPRYRY-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.31
Rot. Bonds7

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide (PubChem CID 18118830) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
PubChem CID18118830
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)NCCc1cccc(F)c1
InChIInChI=1S/C21H22FNO4/c22-17-4-1-3-15(13-17)9-10-23-21(25)8-6-18(24)16-5-7-19-20(14-16)27-12-2-11-26-19/h1,3-5,7,13-14H,2,6,8-12H2,(H,23,25)
InChIKeyRQTVSSBMGPRYRY-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 60520260
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
N-[2-(1,3-dioxan-2-yl)ethyl]-3-(3-fluorophenyl)propanamide
CID 110669263
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 17453954
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide (CID 18118830) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NCCc1cccc(F)c1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide?
The InChIKey is RQTVSSBMGPRYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c22-17-4-1-3-15(13-17)9-10-23-21(25)8-6-18(24)16-5-7-19-20(14-16)27-12-2-11-26-19/h1,3-5,7,13-14H,2,6,8-12H2,(H,23,25).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide has a molecular weight of 371.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 18118830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).