2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one

C20H23NO4 — CID 166210046

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCc2occc2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23NO4/c1-20(2,15-5-6-17-18(12-15)25-11-10-24-17)19(22)21-8-3-4-16-14(13-21)7-9-23-16/h5-7,9,12H,3-4,8,10-11,13H2,1-2H3
InChIKeyYJFKVXIDIXKEFR-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.30
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one (PubChem CID 166210046) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
PubChem CID166210046
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCc2occc2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23NO4/c1-20(2,15-5-6-17-18(12-15)25-11-10-24-17)19(22)21-8-3-4-16-14(13-21)7-9-23-16/h5-7,9,12H,3-4,8,10-11,13H2,1-2H3
InChIKeyYJFKVXIDIXKEFR-UHFFFAOYSA-N
XLogP3.30
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-phenyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
CID 167859052
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CID 95491466
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 113197943
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 99283424
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 145134122
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113197977
N-hydroxy-4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440154
N-cyclooctyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794924
2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 60998760
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one (CID 166210046) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one is CC(C)(C(=O)N1CCCc2occc2C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
The InChIKey is YJFKVXIDIXKEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,15-5-6-17-18(12-15)25-11-10-24-17)19(22)21-8-3-4-16-14(13-21)7-9-23-16/h5-7,9,12H,3-4,8,10-11,13H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 166210046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).