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2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

C25H27FN2O2S — CID 144931590

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
SMILESCSN1Cc2cc(F)cnc2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C25H27FN2O2S/c1-14-19(11-20(29)30)21(16-6-8-25(3,4)9-7-16)15(2)22-23-17(10-18(26)12-27-23)13-28(31-5)24(14)22/h6-8,10,12H,9,11,13H2,1-5H3,(H,29,30)
InChIKeyZWHLOLAXUUTOSN-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.10
Rot. Bonds4

About 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (PubChem CID 144931590) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
PubChem CID144931590
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC Name2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
SMILESCSN1Cc2cc(F)cnc2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C25H27FN2O2S/c1-14-19(11-20(29)30)21(16-6-8-25(3,4)9-7-16)15(2)22-23-17(10-18(26)12-27-23)13-28(31-5)24(14)22/h6-8,10,12H,9,11,13H2,1-5H3,(H,29,30)
InChIKeyZWHLOLAXUUTOSN-UHFFFAOYSA-N
XLogP6.10
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The IUPAC name of 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (CID 144931590) is 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.
What is the SMILES notation for 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The canonical SMILES for 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is CSN1Cc2cc(F)cnc2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The InChIKey is ZWHLOLAXUUTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-14-19(11-20(29)30)21(16-6-8-25(3,4)9-7-16)15(2)22-23-17(10-18(26)12-27-23)13-28(31-5)24(14)22/h6-8,10,12H,9,11,13H2,1-5H3,(H,29,30).
What are the key properties of 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid has a molecular weight of 438.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 144931590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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