benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid

C36H34FN5O5 — CID 71075769

About benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid

benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid (PubChem CID 71075769) has the molecular formula C36H34FN5O5 and a molecular weight of 635.70 g/mol. Its IUPAC name is benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid
• PubChem CID: 71075769
• Molecular Formula: C36H34FN5O5
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.25
• IUPAC Name: benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid
• SMILES: N#CC(Cc1ccc(F)cc1)NC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(N(Cc2ccccc2)C(=O)O)CC1
• InChI: InChI=1S/C36H34FN5O5/c37-28-13-11-24(12-14-28)19-29(20-38)39-32(43)30-31(47-23-27-9-5-2-6-10-27)33(44)41-21-26-15-17-36(18-16-26,34(41)40-30)42(35(45)46)22-25-7-3-1-4-8-25/h1-14,26,29H,15-19,21-23H2,(H,39,43)(H,45,46)
• InChIKey: CKBGMBUKHZPRHU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid?

The IUPAC name of benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid (CID 71075769) is benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid.

What is the SMILES notation for benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid?

The canonical SMILES for benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid is N#CC(Cc1ccc(F)cc1)NC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(N(Cc2ccccc2)C(=O)O)CC1.

What is the InChIKey of benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid?

The InChIKey is CKBGMBUKHZPRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O5/c37-28-13-11-24(12-14-28)19-29(20-38)39-32(43)30-31(47-23-27-9-5-2-6-10-27)33(44)41-21-26-15-17-36(18-16-26,34(41)40-30)42(35(45)46)22-25-7-3-1-4-8-25/h1-14,26,29H,15-19,21-23H2,(H,39,43)(H,45,46).

What are the key properties of benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid?

benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid has a molecular weight of 635.70 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid is sourced from PubChem (CID 71075769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).