(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate

C21H22ClNO5 — CID 8850662

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C21H22ClNO5/c1-14(24)23-18(16-6-3-2-4-7-16)12-20(25)28-13-15-10-17(22)21-19(11-15)26-8-5-9-27-21/h2-4,6-7,10-11,18H,5,8-9,12-13H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyMXVOWPZFTQQIAS-GOSISDBHSA-N
MW403.86 g/mol
LogP3.81
Rot. Bonds6

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 8850662) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
PubChem CID8850662
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C21H22ClNO5/c1-14(24)23-18(16-6-3-2-4-7-16)12-20(25)28-13-15-10-17(22)21-19(11-15)26-8-5-9-27-21/h2-4,6-7,10-11,18H,5,8-9,12-13H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyMXVOWPZFTQQIAS-GOSISDBHSA-N
XLogP3.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate with MolForge

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Related Compounds

2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 42929012
(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate
CID 9095588
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55454739

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate (CID 8850662) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)OCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is MXVOWPZFTQQIAS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-14(24)23-18(16-6-3-2-4-7-16)12-20(25)28-13-15-10-17(22)21-19(11-15)26-8-5-9-27-21/h2-4,6-7,10-11,18H,5,8-9,12-13H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 403.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 8850662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).