3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C31H35F2N3O5 — CID 155364358

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCNc1ccc(C(c2ccc(C)c(CN3CCOc4c(ccc5c4OC(F)(F)O5)C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C31H35F2N3O5/c1-17-6-7-19(25(30(3,4)29(37)38)22-9-10-23(35-5)26(34)18(22)2)14-21(17)16-36-12-13-39-27-20(15-36)8-11-24-28(27)41-31(32,33)40-24/h6-11,14,25,35H,12-13,15-16,34H2,1-5H3,(H,37,38)
InChIKeyBZMOTRBTCYYWAV-UHFFFAOYSA-N
MW567.63 g/mol
LogP5.89
Rot. Bonds7

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 155364358) has the molecular formula C31H35F2N3O5 and a molecular weight of 567.63 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID155364358
Molecular FormulaC31H35F2N3O5
Molecular Weight567.63 g/mol
Exact Mass567.25
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCNc1ccc(C(c2ccc(C)c(CN3CCOc4c(ccc5c4OC(F)(F)O5)C3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C31H35F2N3O5/c1-17-6-7-19(25(30(3,4)29(37)38)22-9-10-23(35-5)26(34)18(22)2)14-21(17)16-36-12-13-39-27-20(15-36)8-11-24-28(27)41-31(32,33)40-24/h6-11,14,25,35H,12-13,15-16,34H2,1-5H3,(H,37,38)
InChIKeyBZMOTRBTCYYWAV-UHFFFAOYSA-N
XLogP5.89
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 155364358) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CNc1ccc(C(c2ccc(C)c(CN3CCOc4c(ccc5c4OC(F)(F)O5)C3)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-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is BZMOTRBTCYYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O5/c1-17-6-7-19(25(30(3,4)29(37)38)22-9-10-23(35-5)26(34)18(22)2)14-21(17)16-36-12-13-39-27-20(15-36)8-11-24-28(27)41-31(32,33)40-24/h6-11,14,25,35H,12-13,15-16,34H2,1-5H3,(H,37,38).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 567.63 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155364358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).