N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide

C25H27N3O7 — CID 41207897

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
SMILESCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)C2=O)cc1
InChIInChI=1S/C25H27N3O7/c1-15(2)22(16-5-10-19-20(13-16)35-12-4-11-34-19)26-21(29)14-27-23(30)24(31)28(25(27)32)17-6-8-18(33-3)9-7-17/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,26,29)/t22-/m1/s1
InChIKeyUSSSKDUXJRAWGK-JOCHJYFZSA-N
MW481.51 g/mol
LogP2.67
Rot. Bonds7

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide (PubChem CID 41207897) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
PubChem CID41207897
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
SMILESCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)C2=O)cc1
InChIInChI=1S/C25H27N3O7/c1-15(2)22(16-5-10-19-20(13-16)35-12-4-11-34-19)26-21(29)14-27-23(30)24(31)28(25(27)32)17-6-8-18(33-3)9-7-17/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,26,29)/t22-/m1/s1
InChIKeyUSSSKDUXJRAWGK-JOCHJYFZSA-N
XLogP2.67
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 40918373
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 40919596
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 42941035
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide
CID 55398348
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 9402120
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199734
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 55409616
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetamide
CID 55391303
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 51924562

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide (CID 41207897) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide is COc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)C2=O)cc1.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
The InChIKey is USSSKDUXJRAWGK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-15(2)22(16-5-10-19-20(13-16)35-12-4-11-34-19)26-21(29)14-27-23(30)24(31)28(25(27)32)17-6-8-18(33-3)9-7-17/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,26,29)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide has a molecular weight of 481.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 41207897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).