2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H32FN3O4 — CID 129163360

IUPAC2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=Cc2c(-c3cncnc3)cc(F)cc2C(C)(c2ccc3c4c(ccnc24)CCO3)C1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H32FN3O4/c1-18-12-23-22(20-15-35-17-36-16-20)13-21(34)14-25(23)33(5,28(18)30(31(38)39)41-32(2,3)4)24-6-7-26-27-19(9-11-40-26)8-10-37-29(24)27/h6-8,10,12-17,28,30H,9,11H2,1-5H3,(H,38,39)
InChIKeyYQUGPUBCVCHDQH-UHFFFAOYSA-N
MW553.63 g/mol
LogP6.37
Rot. Bonds5

About 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129163360) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129163360
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC Name2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=Cc2c(-c3cncnc3)cc(F)cc2C(C)(c2ccc3c4c(ccnc24)CCO3)C1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H32FN3O4/c1-18-12-23-22(20-15-35-17-36-16-20)13-21(34)14-25(23)33(5,28(18)30(31(38)39)41-32(2,3)4)24-6-7-26-27-19(9-11-40-26)8-10-37-29(24)27/h6-8,10,12-17,28,30H,9,11H2,1-5H3,(H,38,39)
InChIKeyYQUGPUBCVCHDQH-UHFFFAOYSA-N
XLogP6.37
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129163360) is 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1=Cc2c(-c3cncnc3)cc(F)cc2C(C)(c2ccc3c4c(ccnc24)CCO3)C1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YQUGPUBCVCHDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-18-12-23-22(20-15-35-17-36-16-20)13-21(34)14-25(23)33(5,28(18)30(31(38)39)41-32(2,3)4)24-6-7-26-27-19(9-11-40-26)8-10-37-29(24)27/h6-8,10,12-17,28,30H,9,11H2,1-5H3,(H,38,39).
What are the key properties of 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 553.63 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-1,3-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-yl-2H-naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129163360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).