2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid

C20H22FNO3 — CID 18518347

IUPAC2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid
SMILESCN(C)Cc1cc2c(cc1O)Cc1cc(F)ccc1C(CC(=O)O)C2
InChIInChI=1S/C20H22FNO3/c1-22(2)11-16-7-12-5-15(10-20(24)25)18-4-3-17(21)8-14(18)6-13(12)9-19(16)23/h3-4,7-9,15,23H,5-6,10-11H2,1-2H3,(H,24,25)
InChIKeyQPNXAAMWVRCYNZ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.30
Rot. Bonds4

About 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid

2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid (PubChem CID 18518347) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid.

Molecular Properties

Compound Name2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid
PubChem CID18518347
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid
SMILESCN(C)Cc1cc2c(cc1O)Cc1cc(F)ccc1C(CC(=O)O)C2
InChIInChI=1S/C20H22FNO3/c1-22(2)11-16-7-12-5-15(10-20(24)25)18-4-3-17(21)8-14(18)6-13(12)9-19(16)23/h3-4,7-9,15,23H,5-6,10-11H2,1-2H3,(H,24,25)
InChIKeyQPNXAAMWVRCYNZ-UHFFFAOYSA-N
XLogP3.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid?
The IUPAC name of 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid (CID 18518347) is 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid.
What is the SMILES notation for 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid?
The canonical SMILES for 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid is CN(C)Cc1cc2c(cc1O)Cc1cc(F)ccc1C(CC(=O)O)C2.
What is the InChIKey of 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid?
The InChIKey is QPNXAAMWVRCYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-22(2)11-16-7-12-5-15(10-20(24)25)18-4-3-17(21)8-14(18)6-13(12)9-19(16)23/h3-4,7-9,15,23H,5-6,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid?
2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid has a molecular weight of 343.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[(dimethylamino)methyl]-5-fluoro-14-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid is sourced from PubChem (CID 18518347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).