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

C28H32FN3O3 — CID 18518303

IUPAC2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid
SMILESCN(C)Cc1cc2c(cc1OCCCNc1ccccn1)Cc1cc(F)ccc1C(CC(=O)O)C2
InChIInChI=1S/C28H32FN3O3/c1-32(2)18-23-14-19-12-22(17-28(33)34)25-8-7-24(29)15-21(25)13-20(19)16-26(23)35-11-5-10-31-27-6-3-4-9-30-27/h3-4,6-9,14-16,22H,5,10-13,17-18H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyRHGBODVYUJTAMO-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.87
Rot. Bonds10

About 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-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-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid (PubChem CID 18518303) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-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-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid
PubChem CID18518303
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid
SMILESCN(C)Cc1cc2c(cc1OCCCNc1ccccn1)Cc1cc(F)ccc1C(CC(=O)O)C2
InChIInChI=1S/C28H32FN3O3/c1-32(2)18-23-14-19-12-22(17-28(33)34)25-8-7-24(29)15-21(25)13-20(19)16-26(23)35-11-5-10-31-27-6-3-4-9-30-27/h3-4,6-9,14-16,22H,5,10-13,17-18H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyRHGBODVYUJTAMO-UHFFFAOYSA-N
XLogP4.87
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-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-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid (CID 18518303) is 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-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-[3-(pyridin-2-ylamino)propoxy]-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-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid is CN(C)Cc1cc2c(cc1OCCCNc1ccccn1)Cc1cc(F)ccc1C(CC(=O)O)C2.
What is the InChIKey of 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid?
The InChIKey is RHGBODVYUJTAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-32(2)18-23-14-19-12-22(17-28(33)34)25-8-7-24(29)15-21(25)13-20(19)16-26(23)35-11-5-10-31-27-6-3-4-9-30-27/h3-4,6-9,14-16,22H,5,10-13,17-18H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-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-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid has a molecular weight of 477.58 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetic acid is sourced from PubChem (CID 18518303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).