[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C21H22ClNO5 — CID 8958867

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H22ClNO5/c1-13-4-6-15(7-5-13)12-23-20(24)14(2)28-21(25)16-10-17(22)19-18(11-16)26-8-3-9-27-19/h4-7,10-11,14H,3,8-9,12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyHPFOBSQLNJENTB-CQSZACIVSA-N
MW403.86 g/mol
LogP3.67
Rot. Bonds5

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 8958867) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID8958867
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H22ClNO5/c1-13-4-6-15(7-5-13)12-23-20(24)14(2)28-21(25)16-10-17(22)19-18(11-16)26-8-3-9-27-19/h4-7,10-11,14H,3,8-9,12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyHPFOBSQLNJENTB-CQSZACIVSA-N
XLogP3.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067061
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672186
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46625495
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062428
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide
CID 78867722
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8995275

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 8958867) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is HPFOBSQLNJENTB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-13-4-6-15(7-5-13)12-23-20(24)14(2)28-21(25)16-10-17(22)19-18(11-16)26-8-3-9-27-19/h4-7,10-11,14H,3,8-9,12H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 403.86 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 8958867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).