5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C23H20FN3O5 — CID 67871625

IUPAC5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN1C(=O)C(NC=C2C(=O)OC(C)(C)OC2=O)N=C(c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C23H20FN3O5/c1-23(2)31-21(29)16(22(30)32-23)12-25-19-20(28)27(3)17-10-9-14(24)11-15(17)18(26-19)13-7-5-4-6-8-13/h4-12,19,25H,1-3H3
InChIKeyPGQNHHXQXMSVPW-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.28
Rot. Bonds3

About 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 67871625) has the molecular formula C23H20FN3O5 and a molecular weight of 437.43 g/mol. Its IUPAC name is 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID67871625
Molecular FormulaC23H20FN3O5
Molecular Weight437.43 g/mol
Exact Mass437.14
IUPAC Name5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN1C(=O)C(NC=C2C(=O)OC(C)(C)OC2=O)N=C(c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C23H20FN3O5/c1-23(2)31-21(29)16(22(30)32-23)12-25-19-20(28)27(3)17-10-9-14(24)11-15(17)18(26-19)13-7-5-4-6-8-13/h4-12,19,25H,1-3H3
InChIKeyPGQNHHXQXMSVPW-UHFFFAOYSA-N
XLogP2.28
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 67871625) is 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CN1C(=O)C(NC=C2C(=O)OC(C)(C)OC2=O)N=C(c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PGQNHHXQXMSVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5/c1-23(2)31-21(29)16(22(30)32-23)12-25-19-20(28)27(3)17-10-9-14(24)11-15(17)18(26-19)13-7-5-4-6-8-13/h4-12,19,25H,1-3H3.
What are the key properties of 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 437.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67871625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).