N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide

C23H17FIN3O2 — CID 14208297

IUPACN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccc(I)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17FIN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)26-21(23(28)30)27-22(29)14-10-12-15(25)13-11-14/h2-13,21H,1H3,(H,27,29)/t21-/m1/s1
InChIKeyKWYHFHAIKHYSHF-OAQYLSRUSA-N
MW513.31 g/mol
LogP4.00
Rot. Bonds3

About N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide

N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide (PubChem CID 14208297) has the molecular formula C23H17FIN3O2 and a molecular weight of 513.31 g/mol. Its IUPAC name is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
PubChem CID14208297
Molecular FormulaC23H17FIN3O2
Molecular Weight513.31 g/mol
Exact Mass513.03
IUPAC NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccc(I)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17FIN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)26-21(23(28)30)27-22(29)14-10-12-15(25)13-11-14/h2-13,21H,1H3,(H,27,29)/t21-/m1/s1
InChIKeyKWYHFHAIKHYSHF-OAQYLSRUSA-N
XLogP4.00
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide?
The IUPAC name of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide (CID 14208297) is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide.
What is the SMILES notation for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide?
The canonical SMILES for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide is CN1C(=O)[C@@H](NC(=O)c2ccc(I)cc2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide?
The InChIKey is KWYHFHAIKHYSHF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17FIN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)26-21(23(28)30)27-22(29)14-10-12-15(25)13-11-14/h2-13,21H,1H3,(H,27,29)/t21-/m1/s1.
What are the key properties of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide?
N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide has a molecular weight of 513.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide is sourced from PubChem (CID 14208297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).