[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

C29H28FN5O5 — CID 67960429

IUPAC[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
SMILESN#CC(Cc1ccc(F)cc1)NC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(NC(=O)O)CC1
InChIInChI=1S/C29H28FN5O5/c30-21-8-6-18(7-9-21)14-22(15-31)32-25(36)23-24(40-17-20-4-2-1-3-5-20)26(37)35-16-19-10-12-29(13-11-19,27(35)33-23)34-28(38)39/h1-9,19,22,34H,10-14,16-17H2,(H,32,36)(H,38,39)
InChIKeyRTRBBFMTJWCHFL-UHFFFAOYSA-N
MW545.57 g/mol
LogP3.49
Rot. Bonds8

About [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

[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 67960429) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is [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[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 CID67960429
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC Name[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
SMILESN#CC(Cc1ccc(F)cc1)NC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC1CCC2(NC(=O)O)CC1
InChIInChI=1S/C29H28FN5O5/c30-21-8-6-18(7-9-21)14-22(15-31)32-25(36)23-24(40-17-20-4-2-1-3-5-20)26(37)35-16-19-10-12-29(13-11-19,27(35)33-23)34-28(38)39/h1-9,19,22,34H,10-14,16-17H2,(H,32,36)(H,38,39)
InChIKeyRTRBBFMTJWCHFL-UHFFFAOYSA-N
XLogP3.49
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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 [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 67960429) is [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 [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 [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(NC(=O)O)CC1.
What is the InChIKey of [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 RTRBBFMTJWCHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c30-21-8-6-18(7-9-21)14-22(15-31)32-25(36)23-24(40-17-20-4-2-1-3-5-20)26(37)35-16-19-10-12-29(13-11-19,27(35)33-23)34-28(38)39/h1-9,19,22,34H,10-14,16-17H2,(H,32,36)(H,38,39).
What are the key properties of [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?
[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 545.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 67960429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).