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

C36H35FN4O6 — CID 71075625

IUPACbenzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid
SMILESO=C(CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(N(Cc2ccccc2)C(=O)O)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C36H35FN4O6/c37-28-13-11-24(12-14-28)19-29(42)20-38-32(43)30-31(47-23-27-9-5-2-6-10-27)33(44)40-21-26-15-17-36(18-16-26,34(40)39-30)41(35(45)46)22-25-7-3-1-4-8-25/h1-14,26H,15-23H2,(H,38,43)(H,45,46)
InChIKeyFYCRLIORFLDIMS-UHFFFAOYSA-N
MW638.70 g/mol
LogP5.08
Rot. Bonds11

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

benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid (PubChem CID 71075625) has the molecular formula C36H35FN4O6 and a molecular weight of 638.70 g/mol. Its IUPAC name is benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid
PubChem CID71075625
Molecular FormulaC36H35FN4O6
Molecular Weight638.70 g/mol
Exact Mass638.25
IUPAC Namebenzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid
SMILESO=C(CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(N(Cc2ccccc2)C(=O)O)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C36H35FN4O6/c37-28-13-11-24(12-14-28)19-29(42)20-38-32(43)30-31(47-23-27-9-5-2-6-10-27)33(44)40-21-26-15-17-36(18-16-26,34(40)39-30)41(35(45)46)22-25-7-3-1-4-8-25/h1-14,26H,15-23H2,(H,38,43)(H,45,46)
InChIKeyFYCRLIORFLDIMS-UHFFFAOYSA-N
XLogP5.08
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]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-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid (CID 71075625) is benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]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-[[3-(4-fluorophenyl)-2-oxopropyl]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-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid is O=C(CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(N(Cc2ccccc2)C(=O)O)CC1)Cc1ccc(F)cc1.
What is the InChIKey of benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid?
The InChIKey is FYCRLIORFLDIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O6/c37-28-13-11-24(12-14-28)19-29(42)20-38-32(43)30-31(47-23-27-9-5-2-6-10-27)33(44)40-21-26-15-17-36(18-16-26,34(40)39-30)41(35(45)46)22-25-7-3-1-4-8-25/h1-14,26H,15-23H2,(H,38,43)(H,45,46).
What are the key properties of benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid?
benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]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 638.70 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[[3-(4-fluorophenyl)-2-oxopropyl]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 71075625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).