2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

C28H24FN3O3S — CID 144931660

About 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (PubChem CID 144931660) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• PubChem CID: 144931660
• Molecular Formula: C28H24FN3O3S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• SMILES: CSN1Cc2cc(F)cnc2-c2c(C)c(-c3ccc4c5c(ccnc35)CCO4)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C28H24FN3O3S/c1-14-20(11-22(33)34)23(19-4-5-21-25-16(7-9-35-21)6-8-30-27(19)25)15(2)24-26-17(10-18(29)12-31-26)13-32(36-3)28(14)24/h4-6,8,10,12H,7,9,11,13H2,1-3H3,(H,33,34)
• InChIKey: WYZGZAMYLQSAQP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The IUPAC name of 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (CID 144931660) is 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

What is the SMILES notation for 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The canonical SMILES for 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is CSN1Cc2cc(F)cnc2-c2c(C)c(-c3ccc4c5c(ccnc35)CCO4)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The InChIKey is WYZGZAMYLQSAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3S/c1-14-20(11-22(33)34)23(19-4-5-21-25-16(7-9-35-21)6-8-30-27(19)25)15(2)24-26-17(10-18(29)12-31-26)13-32(36-3)28(14)24/h4-6,8,10,12H,7,9,11,13H2,1-3H3,(H,33,34).

What are the key properties of 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid has a molecular weight of 501.58 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 144931660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).