(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C21H22F3N5O — CID 121278336

About (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278336) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
• PubChem CID: 121278336
• Molecular Formula: C21H22F3N5O
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.18
• IUPAC Name: (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
• SMILES: C/N=C/C(=C\N)c1cc(F)c(Nc2cccc3c2N[C@H](C)CC(=O)N3)cc1C(F)F
• InChI: InChI=1S/C21H22F3N5O/c1-11-6-19(30)29-17-5-3-4-16(20(17)27-11)28-18-8-14(21(23)24)13(7-15(18)22)12(9-25)10-26-2/h3-5,7-11,21,27-28H,6,25H2,1-2H3,(H,29,30)/b12-9+,26-10+/t11-/m1/s1
• InChIKey: HBDQJMGACFYZOX-CYLIBPTESA-N
• XLogP: 4.65
• TPSA: 91.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278336) is (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

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

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

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

The InChIKey is HBDQJMGACFYZOX-CYLIBPTESA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-11-6-19(30)29-17-5-3-4-16(20(17)27-11)28-18-8-14(21(23)24)13(7-15(18)22)12(9-25)10-26-2/h3-5,7-11,21,27-28H,6,25H2,1-2H3,(H,29,30)/b12-9+,26-10+/t11-/m1/s1.

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

(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 417.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).