methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate

C25H25ClFN3O5 — CID 67646622

IUPACmethyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(=O)C1CCCN(C(=O)c2ccc(N)cc2Cl)c2ccc(F)cc21
InChIInChI=1S/C25H25ClFN3O5/c1-35-25(34)21-5-3-11-30(21)24(33)22(31)16-4-2-10-29(20-9-6-14(27)12-18(16)20)23(32)17-8-7-15(28)13-19(17)26/h6-9,12-13,16,21H,2-5,10-11,28H2,1H3/t16?,21-/m0/s1
InChIKeyZEIHROBLBQJJPC-MRNPHLECSA-N
MW501.94 g/mol
LogP3.32
Rot. Bonds4

About methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate (PubChem CID 67646622) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
PubChem CID67646622
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Namemethyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(=O)C1CCCN(C(=O)c2ccc(N)cc2Cl)c2ccc(F)cc21
InChIInChI=1S/C25H25ClFN3O5/c1-35-25(34)21-5-3-11-30(21)24(33)22(31)16-4-2-10-29(20-9-6-14(27)12-18(16)20)23(32)17-8-7-15(28)13-19(17)26/h6-9,12-13,16,21H,2-5,10-11,28H2,1H3/t16?,21-/m0/s1
InChIKeyZEIHROBLBQJJPC-MRNPHLECSA-N
XLogP3.32
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate (CID 67646622) is methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C(=O)C1CCCN(C(=O)c2ccc(N)cc2Cl)c2ccc(F)cc21.
What is the InChIKey of methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZEIHROBLBQJJPC-MRNPHLECSA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-35-25(34)21-5-3-11-30(21)24(33)22(31)16-4-2-10-29(20-9-6-14(27)12-18(16)20)23(32)17-8-7-15(28)13-19(17)26/h6-9,12-13,16,21H,2-5,10-11,28H2,1H3/t16?,21-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate has a molecular weight of 501.94 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[1-(4-amino-2-chlorobenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67646622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).