3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione

C42H40FN5O6 — CID 156672587

IUPAC3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione
SMILESCn1cc(-c2ccc(C3(COCc4ccccc4)NC(=O)N(CC(=O)N4Cc5cc(F)ccc5OC[C@H]4C4CC4)C3=O)c(OCc3ccccc3)c2)cn1
InChIInChI=1S/C42H40FN5O6/c1-46-21-33(20-44-46)31-14-16-35(38(19-31)53-25-29-10-6-3-7-11-29)42(27-52-24-28-8-4-2-5-9-28)40(50)48(41(51)45-42)23-39(49)47-22-32-18-34(43)15-17-37(32)54-26-36(47)30-12-13-30/h2-11,14-21,30,36H,12-13,22-27H2,1H3,(H,45,51)/t36-,42?/m0/s1
InChIKeyBAGYKWXBCFJCFG-VKPZIYMTSA-N
MW729.81 g/mol
LogP5.97
Rot. Bonds12

About 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione

3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione (PubChem CID 156672587) has the molecular formula C42H40FN5O6 and a molecular weight of 729.81 g/mol. Its IUPAC name is 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione
PubChem CID156672587
Molecular FormulaC42H40FN5O6
Molecular Weight729.81 g/mol
Exact Mass729.30
IUPAC Name3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione
SMILESCn1cc(-c2ccc(C3(COCc4ccccc4)NC(=O)N(CC(=O)N4Cc5cc(F)ccc5OC[C@H]4C4CC4)C3=O)c(OCc3ccccc3)c2)cn1
InChIInChI=1S/C42H40FN5O6/c1-46-21-33(20-44-46)31-14-16-35(38(19-31)53-25-29-10-6-3-7-11-29)42(27-52-24-28-8-4-2-5-9-28)40(50)48(41(51)45-42)23-39(49)47-22-32-18-34(43)15-17-37(32)54-26-36(47)30-12-13-30/h2-11,14-21,30,36H,12-13,22-27H2,1H3,(H,45,51)/t36-,42?/m0/s1
InChIKeyBAGYKWXBCFJCFG-VKPZIYMTSA-N
XLogP5.97
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.81
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione with MolForge

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Related Compounds

3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7-(1-methylpyrazol-4-yl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 146205241
3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione
CID 146205454
1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
CID 146205227
1-[(5R)-3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146205373
3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
CID 146204953
methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate
CID 154403937
2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide
CID 24629442
2-(4-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 159458448
1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
CID 156672597
2-(3-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 161153519
methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate
CID 146205324
N-(2,6-dimethylphenyl)-4-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzamide
CID 135143780

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione (CID 156672587) is 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione is Cn1cc(-c2ccc(C3(COCc4ccccc4)NC(=O)N(CC(=O)N4Cc5cc(F)ccc5OC[C@H]4C4CC4)C3=O)c(OCc3ccccc3)c2)cn1.
What is the InChIKey of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The InChIKey is BAGYKWXBCFJCFG-VKPZIYMTSA-N. The full InChI is InChI=1S/C42H40FN5O6/c1-46-21-33(20-44-46)31-14-16-35(38(19-31)53-25-29-10-6-3-7-11-29)42(27-52-24-28-8-4-2-5-9-28)40(50)48(41(51)45-42)23-39(49)47-22-32-18-34(43)15-17-37(32)54-26-36(47)30-12-13-30/h2-11,14-21,30,36H,12-13,22-27H2,1H3,(H,45,51)/t36-,42?/m0/s1.
What are the key properties of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione?
3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione has a molecular weight of 729.81 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-5-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 156672587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).