[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate

C22H22ClNO5 — CID 27612252

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)O[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C22H22ClNO5/c23-17-11-14(12-18-21(17)28-10-4-9-27-18)13-19(25)29-20(15-5-2-1-3-6-15)22(26)24-16-7-8-16/h1-3,5-6,11-12,16,20H,4,7-10,13H2,(H,24,26)/t20-/m0/s1
InChIKeyRRLMMRWZRZPTAM-FQEVSTJZSA-N
MW415.87 g/mol
LogP3.61
Rot. Bonds6

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate (PubChem CID 27612252) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
PubChem CID27612252
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)O[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C22H22ClNO5/c23-17-11-14(12-18-21(17)28-10-4-9-27-18)13-19(25)29-20(15-5-2-1-3-6-15)22(26)24-16-7-8-16/h1-3,5-6,11-12,16,20H,4,7-10,13H2,(H,24,26)/t20-/m0/s1
InChIKeyRRLMMRWZRZPTAM-FQEVSTJZSA-N
XLogP3.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27612248
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667519
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide
CID 42961455
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-ethylcyclohexyl)acetamide
CID 112816529
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495723
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate (CID 27612252) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)O[C@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The InChIKey is RRLMMRWZRZPTAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClNO5/c23-17-11-14(12-18-21(17)28-10-4-9-27-18)13-19(25)29-20(15-5-2-1-3-6-15)22(26)24-16-7-8-16/h1-3,5-6,11-12,16,20H,4,7-10,13H2,(H,24,26)/t20-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate has a molecular weight of 415.87 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate is sourced from PubChem (CID 27612252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).