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

C21H22ClNO7 — CID 46625495

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C21H22ClNO7/c1-12(20(24)23-14-5-6-16(26-2)17(11-14)27-3)30-21(25)13-9-15(22)19-18(10-13)28-7-4-8-29-19/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,24)
InChIKeyVRONPGOLSOHXDQ-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.70
Rot. Bonds6

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

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 46625495) has the molecular formula C21H22ClNO7 and a molecular weight of 435.86 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID46625495
Molecular FormulaC21H22ClNO7
Molecular Weight435.86 g/mol
Exact Mass435.11
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C21H22ClNO7/c1-12(20(24)23-14-5-6-16(26-2)17(11-14)27-3)30-21(25)13-9-15(22)19-18(10-13)28-7-4-8-29-19/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,24)
InChIKeyVRONPGOLSOHXDQ-UHFFFAOYSA-N
XLogP3.70
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737556
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951491
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8995275
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067150
6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 47031678
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 46625495) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is VRONPGOLSOHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO7/c1-12(20(24)23-14-5-6-16(26-2)17(11-14)27-3)30-21(25)13-9-15(22)19-18(10-13)28-7-4-8-29-19/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,24).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 435.86 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 46625495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).