3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane

C32H42FN3O3 — CID 145208841

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CNc1ccc(C(c2ccc(C)c(CN3CCOc4cccc(F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C30H36FN3O3.C2H6/c1-18-9-10-20(15-21(18)16-34-13-14-37-26-8-6-7-24(31)23(26)17-34)27(30(3,4)29(35)36)22-11-12-25(33-5)28(32)19(22)2;1-2/h6-12,15,27,33H,13-14,16-17,32H2,1-5H3,(H,35,36);1-2H3
InChIKeyOUYYVSASOUAYLT-UHFFFAOYSA-N
MW535.70 g/mol
LogP6.73
Rot. Bonds7

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane (PubChem CID 145208841) has the molecular formula C32H42FN3O3 and a molecular weight of 535.70 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
PubChem CID145208841
Molecular FormulaC32H42FN3O3
Molecular Weight535.70 g/mol
Exact Mass535.32
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CNc1ccc(C(c2ccc(C)c(CN3CCOc4cccc(F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C30H36FN3O3.C2H6/c1-18-9-10-20(15-21(18)16-34-13-14-37-26-8-6-7-24(31)23(26)17-34)27(30(3,4)29(35)36)22-11-12-25(33-5)28(32)19(22)2;1-2/h6-12,15,27,33H,13-14,16-17,32H2,1-5H3,(H,35,36);1-2H3
InChIKeyOUYYVSASOUAYLT-UHFFFAOYSA-N
XLogP6.73
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane (CID 145208841) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane is CC.CNc1ccc(C(c2ccc(C)c(CN3CCOc4cccc(F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane?
The InChIKey is OUYYVSASOUAYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3.C2H6/c1-18-9-10-20(15-21(18)16-34-13-14-37-26-8-6-7-24(31)23(26)17-34)27(30(3,4)29(35)36)22-11-12-25(33-5)28(32)19(22)2;1-2/h6-12,15,27,33H,13-14,16-17,32H2,1-5H3,(H,35,36);1-2H3.
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane has a molecular weight of 535.70 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane is sourced from PubChem (CID 145208841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).