(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one

C28H27FN6O3 — CID 26139823

About (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one

(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one (PubChem CID 26139823) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one
• PubChem CID: 26139823
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one
• SMILES: O=C1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@@H](OCc2cccc(F)c2)CN1CCc1ccccc1
• InChI: InChI=1S/C28H27FN6O3/c29-24-8-4-7-22(15-24)19-38-26-16-33(14-13-21-5-2-1-3-6-21)27(36)18-34(17-26)28(37)23-9-11-25(12-10-23)35-20-30-31-32-35/h1-12,15,20,26H,13-14,16-19H2/t26-/m0/s1
• InChIKey: AGTLOZUADXJHKD-SANMLTNESA-N
• XLogP: 2.91
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one?

The IUPAC name of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one (CID 26139823) is (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one.

What is the SMILES notation for (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one?

The canonical SMILES for (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@@H](OCc2cccc(F)c2)CN1CCc1ccccc1.

What is the InChIKey of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one?

The InChIKey is AGTLOZUADXJHKD-SANMLTNESA-N. The full InChI is InChI=1S/C28H27FN6O3/c29-24-8-4-7-22(15-24)19-38-26-16-33(14-13-21-5-2-1-3-6-21)27(36)18-34(17-26)28(37)23-9-11-25(12-10-23)35-20-30-31-32-35/h1-12,15,20,26H,13-14,16-19H2/t26-/m0/s1.

What are the key properties of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one?

(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one has a molecular weight of 514.56 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26139823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).