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-11-yl]carbamic acid

C36H34FN5O5 — CID 123678065

IUPACbenzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid
SMILESN#CC(Cc1ccc(F)cc1)NC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2C(N(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C36H34FN5O5/c37-27-14-11-23(12-15-27)17-28(19-38)39-34(43)31-32(47-22-25-9-5-2-6-10-25)35(44)42-21-26-13-16-29(33(42)40-31)30(18-26)41(36(45)46)20-24-7-3-1-4-8-24/h1-12,14-15,26,28-30H,13,16-18,20-22H2,(H,39,43)(H,45,46)
InChIKeyVLVIPOCKCOTYDK-UHFFFAOYSA-N
MW635.70 g/mol
LogP5.27
Rot. Bonds10

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-11-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-11-yl]carbamic acid (PubChem CID 123678065) 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-11-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid
PubChem CID123678065
Molecular FormulaC36H34FN5O5
Molecular Weight635.70 g/mol
Exact Mass635.25
IUPAC Namebenzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid
SMILESN#CC(Cc1ccc(F)cc1)NC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2C(N(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C36H34FN5O5/c37-27-14-11-23(12-15-27)17-28(19-38)39-34(43)31-32(47-22-25-9-5-2-6-10-25)35(44)42-21-26-13-16-29(33(42)40-31)30(18-26)41(36(45)46)20-24-7-3-1-4-8-24/h1-12,14-15,26,28-30H,13,16-18,20-22H2,(H,39,43)(H,45,46)
InChIKeyVLVIPOCKCOTYDK-UHFFFAOYSA-N
XLogP5.27
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-11-yl]carbamic acid with MolForge

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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-11-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-11-yl]carbamic acid (CID 123678065) 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-11-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-11-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-11-yl]carbamic acid is N#CC(Cc1ccc(F)cc1)NC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2C(N(Cc2ccccc2)C(=O)O)C1.
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-11-yl]carbamic acid?
The InChIKey is VLVIPOCKCOTYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O5/c37-27-14-11-23(12-15-27)17-28(19-38)39-34(43)31-32(47-22-25-9-5-2-6-10-25)35(44)42-21-26-13-16-29(33(42)40-31)30(18-26)41(36(45)46)20-24-7-3-1-4-8-24/h1-12,14-15,26,28-30H,13,16-18,20-22H2,(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-11-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-11-yl]carbamic acid has a molecular weight of 635.70 g/mol, XLogP of 5.27, 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-11-yl]carbamic acid is sourced from PubChem (CID 123678065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).