(4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C21H23FN4O — CID 121278038

IUPAC(4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILES[H]/N=C(/c1cc(-c2cc(F)cc3c2N[C@H](C)CC(=O)N3)ccc1NC)C1CC1
InChIInChI=1S/C21H23FN4O/c1-11-7-19(27)26-18-10-14(22)9-15(21(18)25-11)13-5-6-17(24-2)16(8-13)20(23)12-3-4-12/h5-6,8-12,23-25H,3-4,7H2,1-2H3,(H,26,27)/b23-20+/t11-/m1/s1
InChIKeyUAJHUZVKSPGAEK-GNJMROIASA-N
MW366.44 g/mol
LogP4.45
Rot. Bonds4

About (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278038) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278038
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name(4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILES[H]/N=C(/c1cc(-c2cc(F)cc3c2N[C@H](C)CC(=O)N3)ccc1NC)C1CC1
InChIInChI=1S/C21H23FN4O/c1-11-7-19(27)26-18-10-14(22)9-15(21(18)25-11)13-5-6-17(24-2)16(8-13)20(23)12-3-4-12/h5-6,8-12,23-25H,3-4,7H2,1-2H3,(H,26,27)/b23-20+/t11-/m1/s1
InChIKeyUAJHUZVKSPGAEK-GNJMROIASA-N
XLogP4.45
TPSA77.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278038) is (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is [H]/N=C(/c1cc(-c2cc(F)cc3c2N[C@H](C)CC(=O)N3)ccc1NC)C1CC1.
What is the InChIKey of (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is UAJHUZVKSPGAEK-GNJMROIASA-N. The full InChI is InChI=1S/C21H23FN4O/c1-11-7-19(27)26-18-10-14(22)9-15(21(18)25-11)13-5-6-17(24-2)16(8-13)20(23)12-3-4-12/h5-6,8-12,23-25H,3-4,7H2,1-2H3,(H,26,27)/b23-20+/t11-/m1/s1.
What are the key properties of (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 366.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-8-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).