[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate

C22H30N2O7 — CID 102179442

IUPAC[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate
SMILESCOc1ccc(CN2CC(OC(C)=O)CC=C(NC(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C22H30N2O7/c1-14(25)30-17-9-10-18(23-21(27)31-22(2,3)4)20(26)24(13-17)12-15-7-8-16(28-5)11-19(15)29-6/h7-8,10-11,17H,9,12-13H2,1-6H3,(H,23,27)
InChIKeyFRASNOQLICWSQR-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.78
Rot. Bonds6

About [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate

[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate (PubChem CID 102179442) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate
PubChem CID102179442
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate
SMILESCOc1ccc(CN2CC(OC(C)=O)CC=C(NC(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C22H30N2O7/c1-14(25)30-17-9-10-18(23-21(27)31-22(2,3)4)20(26)24(13-17)12-15-7-8-16(28-5)11-19(15)29-6/h7-8,10-11,17H,9,12-13H2,1-6H3,(H,23,27)
InChIKeyFRASNOQLICWSQR-UHFFFAOYSA-N
XLogP2.78
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate
CID 102179433
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 168919160

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate?
The IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate (CID 102179442) is [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate.
What is the SMILES notation for [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate?
The canonical SMILES for [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate is COc1ccc(CN2CC(OC(C)=O)CC=C(NC(=O)OC(C)(C)C)C2=O)c(OC)c1.
What is the InChIKey of [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate?
The InChIKey is FRASNOQLICWSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-14(25)30-17-9-10-18(23-21(27)31-22(2,3)4)20(26)24(13-17)12-15-7-8-16(28-5)11-19(15)29-6/h7-8,10-11,17H,9,12-13H2,1-6H3,(H,23,27).
What are the key properties of [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate?
[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate has a molecular weight of 434.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate is sourced from PubChem (CID 102179442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).