[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone

C29H25N5O2 — CID 11663961

About [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone

[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone (PubChem CID 11663961) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

• Compound Name: [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
• PubChem CID: 11663961
• Molecular Formula: C29H25N5O2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.20
• IUPAC Name: [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
• SMILES: O=C(c1ncoc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
• InChI: InChI=1S/C29H25N5O2/c35-29(27-28(36-20-32-27)22-9-5-2-6-10-22)34-14-13-33(18-25-16-30-19-31-25)26-12-11-23(15-24(26)17-34)21-7-3-1-4-8-21/h1-12,15-16,19-20H,13-14,17-18H2,(H,30,31)
• InChIKey: MNZMGMDHSSPOTO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone?

The IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone (CID 11663961) is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone.

What is the SMILES notation for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone?

The canonical SMILES for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone is O=C(c1ncoc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.

What is the InChIKey of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone?

The InChIKey is MNZMGMDHSSPOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c35-29(27-28(36-20-32-27)22-9-5-2-6-10-22)34-14-13-33(18-25-16-30-19-31-25)26-12-11-23(15-24(26)17-34)21-7-3-1-4-8-21/h1-12,15-16,19-20H,13-14,17-18H2,(H,30,31).

What are the key properties of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone?

[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone has a molecular weight of 475.55 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 11663961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).