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

C27H20FN3O4 — CID 146207753

IUPAC2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C27H20FN3O4/c1-12-17(10-20(32)33)21(16-3-4-19-23-14(6-8-35-19)5-7-29-25(16)23)13(2)22-24(12)31-27(34)18-9-15(28)11-30-26(18)22/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyBEJZDVIVCUOLKF-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.61
Rot. Bonds3

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

2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (PubChem CID 146207753) has the molecular formula C27H20FN3O4 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
PubChem CID146207753
Molecular FormulaC27H20FN3O4
Molecular Weight469.47 g/mol
Exact Mass469.14
IUPAC Name2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C27H20FN3O4/c1-12-17(10-20(32)33)21(16-3-4-19-23-14(6-8-35-19)5-7-29-25(16)23)13(2)22-24(12)31-27(34)18-9-15(28)11-30-26(18)22/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyBEJZDVIVCUOLKF-UHFFFAOYSA-N
XLogP4.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-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-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (CID 146207753) is 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c(C)c2c1[nH]c(=O)c1cc(F)cnc12.
What is the InChIKey of 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The InChIKey is BEJZDVIVCUOLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4/c1-12-17(10-20(32)33)21(16-3-4-19-23-14(6-8-35-19)5-7-29-25(16)23)13(2)22-24(12)31-27(34)18-9-15(28)11-30-26(18)22/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid has a molecular weight of 469.47 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 146207753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).