methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate

C20H20FNO2 — CID 143335878

IUPACmethyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate
SMILESC=C(CNC(=O)OC)C1Cc2cc(F)ccc2Cc2ccccc21
InChIInChI=1S/C20H20FNO2/c1-13(12-22-20(23)24-2)19-11-16-10-17(21)8-7-14(16)9-15-5-3-4-6-18(15)19/h3-8,10,19H,1,9,11-12H2,2H3,(H,22,23)
InChIKeyGPDDRDQZPHYETR-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.97
Rot. Bonds3

About methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate

methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate (PubChem CID 143335878) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate
PubChem CID143335878
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Namemethyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate
SMILESC=C(CNC(=O)OC)C1Cc2cc(F)ccc2Cc2ccccc21
InChIInChI=1S/C20H20FNO2/c1-13(12-22-20(23)24-2)19-11-16-10-17(21)8-7-14(16)9-15-5-3-4-6-18(15)19/h3-8,10,19H,1,9,11-12H2,2H3,(H,22,23)
InChIKeyGPDDRDQZPHYETR-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate?
The IUPAC name of methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate (CID 143335878) is methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate.
What is the SMILES notation for methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate?
The canonical SMILES for methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate is C=C(CNC(=O)OC)C1Cc2cc(F)ccc2Cc2ccccc21.
What is the InChIKey of methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate?
The InChIKey is GPDDRDQZPHYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-13(12-22-20(23)24-2)19-11-16-10-17(21)8-7-14(16)9-15-5-3-4-6-18(15)19/h3-8,10,19H,1,9,11-12H2,2H3,(H,22,23).
What are the key properties of methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate?
methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate has a molecular weight of 325.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 143335878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).