ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate

C32H43FN4O3 — CID 145208454

IUPACethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate
SMILESCC.CCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(F)ccc3C2)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C30H37FN4O3.C2H6/c1-5-37-29(36)16-26(25-10-11-27(34(4)33)30(32)20(25)3)21-7-6-19(2)23(14-21)18-35-12-13-38-28-15-24(31)9-8-22(28)17-35;1-2/h6-11,14-15,26H,5,12-13,16-18,32-33H2,1-4H3;1-2H3
InChIKeyOCHRETJSZLAPKE-UHFFFAOYSA-N
MW550.72 g/mol
LogP5.84
Rot. Bonds8

About ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate

ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 145208454) has the molecular formula C32H43FN4O3 and a molecular weight of 550.72 g/mol. Its IUPAC name is ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate
PubChem CID145208454
Molecular FormulaC32H43FN4O3
Molecular Weight550.72 g/mol
Exact Mass550.33
IUPAC Nameethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate
SMILESCC.CCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(F)ccc3C2)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C30H37FN4O3.C2H6/c1-5-37-29(36)16-26(25-10-11-27(34(4)33)30(32)20(25)3)21-7-6-19(2)23(14-21)18-35-12-13-38-28-15-24(31)9-8-22(28)17-35;1-2/h6-11,14-15,26H,5,12-13,16-18,32-33H2,1-4H3;1-2H3
InChIKeyOCHRETJSZLAPKE-UHFFFAOYSA-N
XLogP5.84
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate?
The IUPAC name of ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate (CID 145208454) is ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate.
What is the SMILES notation for ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate?
The canonical SMILES for ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate is CC.CCOC(=O)CC(c1ccc(C)c(CN2CCOc3cc(F)ccc3C2)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate?
The InChIKey is OCHRETJSZLAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O3.C2H6/c1-5-37-29(36)16-26(25-10-11-27(34(4)33)30(32)20(25)3)21-7-6-19(2)23(14-21)18-35-12-13-38-28-15-24(31)9-8-22(28)17-35;1-2/h6-11,14-15,26H,5,12-13,16-18,32-33H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate?
ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 550.72 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 145208454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).