benzyl N-[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]carbamate

C36H35FN4O6 — CID 71100903

IUPACbenzyl N-[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]carbamate
SMILESO=C(CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(NC(=O)OCc2ccccc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C36H35FN4O6/c37-28-13-11-24(12-14-28)19-29(42)20-38-32(43)30-31(46-22-26-7-3-1-4-8-26)33(44)41-21-25-15-17-36(18-16-25,34(41)39-30)40-35(45)47-23-27-9-5-2-6-10-27/h1-14,25H,15-23H2,(H,38,43)(H,40,45)
InChIKeyGJFYJAJDJFUFFZ-UHFFFAOYSA-N
MW638.70 g/mol
LogP4.83
Rot. Bonds11

About benzyl N-[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]carbamate

benzyl N-[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]carbamate (PubChem CID 71100903) has the molecular formula C36H35FN4O6 and a molecular weight of 638.70 g/mol. Its IUPAC name is benzyl N-[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]carbamate.

Molecular Properties

Compound Namebenzyl N-[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]carbamate
PubChem CID71100903
Molecular FormulaC36H35FN4O6
Molecular Weight638.70 g/mol
Exact Mass638.25
IUPAC Namebenzyl N-[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]carbamate
SMILESO=C(CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(NC(=O)OCc2ccccc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C36H35FN4O6/c37-28-13-11-24(12-14-28)19-29(42)20-38-32(43)30-31(46-22-26-7-3-1-4-8-26)33(44)41-21-25-15-17-36(18-16-25,34(41)39-30)40-35(45)47-23-27-9-5-2-6-10-27/h1-14,25H,15-23H2,(H,38,43)(H,40,45)
InChIKeyGJFYJAJDJFUFFZ-UHFFFAOYSA-N
XLogP4.83
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.70
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[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]carbamate?
The IUPAC name of benzyl N-[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]carbamate (CID 71100903) is benzyl N-[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]carbamate.
What is the SMILES notation for benzyl N-[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]carbamate?
The canonical SMILES for benzyl N-[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]carbamate is O=C(CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(NC(=O)OCc2ccccc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of benzyl N-[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]carbamate?
The InChIKey is GJFYJAJDJFUFFZ-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(46-22-26-7-3-1-4-8-26)33(44)41-21-25-15-17-36(18-16-25,34(41)39-30)40-35(45)47-23-27-9-5-2-6-10-27/h1-14,25H,15-23H2,(H,38,43)(H,40,45).
What are the key properties of benzyl N-[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]carbamate?
benzyl N-[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]carbamate has a molecular weight of 638.70 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[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]carbamate is sourced from PubChem (CID 71100903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).