2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile

C21H21FN6O — CID 121278269

About 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile

2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile (PubChem CID 121278269) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile
• PubChem CID: 121278269
• Molecular Formula: C21H21FN6O
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile
• SMILES: C/N=C/C(=C\N)c1cc(F)c(Nc2cccc3c2N[C@H](C)CC(=O)N3)cc1C#N
• InChI: InChI=1S/C21H21FN6O/c1-12-6-20(29)28-18-5-3-4-17(21(18)26-12)27-19-7-13(9-23)15(8-16(19)22)14(10-24)11-25-2/h3-5,7-8,10-12,26-27H,6,24H2,1-2H3,(H,28,29)/b14-10+,25-11+/t12-/m1/s1
• InChIKey: LEVRLAMFPVLODU-GSNFXTDYSA-N
• XLogP: 3.58
• TPSA: 115.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile?

The IUPAC name of 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile (CID 121278269) is 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile.

What is the SMILES notation for 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile?

The canonical SMILES for 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile is C/N=C/C(=C\N)c1cc(F)c(Nc2cccc3c2N[C@H](C)CC(=O)N3)cc1C#N.

What is the InChIKey of 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile?

The InChIKey is LEVRLAMFPVLODU-GSNFXTDYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-12-6-20(29)28-18-5-3-4-17(21(18)26-12)27-19-7-13(9-23)15(8-16(19)22)14(10-24)11-25-2/h3-5,7-8,10-12,26-27H,6,24H2,1-2H3,(H,28,29)/b14-10+,25-11+/t12-/m1/s1.

What are the key properties of 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile?

2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile has a molecular weight of 392.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-fluoro-5-[[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]amino]benzonitrile is sourced from PubChem (CID 121278269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).