benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid

C35H34FN5O6 — CID 123273227

About benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid

benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid (PubChem CID 123273227) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid
• PubChem CID: 123273227
• Molecular Formula: C35H34FN5O6
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.25
• IUPAC Name: benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid
• SMILES: O=C(Cc1ccc(F)cc1)NNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2C(N(Cc2ccccc2)C(=O)O)C1
• InChI: InChI=1S/C35H34FN5O6/c36-26-14-11-22(12-15-26)18-29(42)38-39-33(43)30-31(47-21-24-9-5-2-6-10-24)34(44)41-20-25-13-16-27(32(41)37-30)28(17-25)40(35(45)46)19-23-7-3-1-4-8-23/h1-12,14-15,25,27-28H,13,16-21H2,(H,38,42)(H,39,43)(H,45,46)
• InChIKey: OTEPEXOKWDSNFI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid?

The IUPAC name of benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid (CID 123273227) is benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid.

What is the SMILES notation for benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid?

The canonical SMILES for benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid is O=C(Cc1ccc(F)cc1)NNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2C(N(Cc2ccccc2)C(=O)O)C1.

What is the InChIKey of benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid?

The InChIKey is OTEPEXOKWDSNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O6/c36-26-14-11-22(12-15-26)18-29(42)38-39-33(43)30-31(47-21-24-9-5-2-6-10-24)34(44)41-20-25-13-16-27(32(41)37-30)28(17-25)40(35(45)46)19-23-7-3-1-4-8-23/h1-12,14-15,25,27-28H,13,16-21H2,(H,38,42)(H,39,43)(H,45,46).

What are the key properties of benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid?

benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid has a molecular weight of 639.68 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid is sourced from PubChem (CID 123273227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).