(5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

C21H18ClFN6O — CID 153378879

About (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

(5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (PubChem CID 153378879) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.

Molecular Properties

• Compound Name: (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
• PubChem CID: 153378879
• Molecular Formula: C21H18ClFN6O
• Molecular Weight: 424.87 g/mol
• Exact Mass: 424.12
• IUPAC Name: (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
• SMILES: N/C=C1/Cc2c(C3=N[C@H](c4ccc(F)cc4)CO3)ncn2-c2ccc(Cl)cc2N1N
• InChI: InChI=1S/C21H18ClFN6O/c22-13-3-6-17-18(7-13)29(25)15(9-24)8-19-20(26-11-28(17)19)21-27-16(10-30-21)12-1-4-14(23)5-2-12/h1-7,9,11,16H,8,10,24-25H2/b15-9-/t16-/m0/s1
• InChIKey: GOSSUPUYFHWMBG-TYWAAFNRSA-N
• XLogP: 3.22
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.87
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?

The IUPAC name of (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (CID 153378879) is (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.

What is the SMILES notation for (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?

The canonical SMILES for (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is N/C=C1/Cc2c(C3=N[C@H](c4ccc(F)cc4)CO3)ncn2-c2ccc(Cl)cc2N1N.

What is the InChIKey of (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?

The InChIKey is GOSSUPUYFHWMBG-TYWAAFNRSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c22-13-3-6-17-18(7-13)29(25)15(9-24)8-19-20(26-11-28(17)19)21-27-16(10-30-21)12-1-4-14(23)5-2-12/h1-7,9,11,16H,8,10,24-25H2/b15-9-/t16-/m0/s1.

What are the key properties of (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?

(5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine has a molecular weight of 424.87 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is sourced from PubChem (CID 153378879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).