2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid

C28H20FN3O3 — CID 123519211

IUPAC2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
SMILESCc1cc2c(-c3cncnc3)cc(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C28H20FN3O3/c1-15-8-22-21(17-12-30-14-31-13-17)9-18(29)10-23(22)27(20(15)11-25(33)34)19-2-3-24-26-16(5-7-35-24)4-6-32-28(19)26/h2-4,6,8-10,12-14H,5,7,11H2,1H3,(H,33,34)
InChIKeyNEVIAVSNOVFVAC-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.52
Rot. Bonds4

About 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid

2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid (PubChem CID 123519211) has the molecular formula C28H20FN3O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
PubChem CID123519211
Molecular FormulaC28H20FN3O3
Molecular Weight465.48 g/mol
Exact Mass465.15
IUPAC Name2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
SMILESCc1cc2c(-c3cncnc3)cc(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C28H20FN3O3/c1-15-8-22-21(17-12-30-14-31-13-17)9-18(29)10-23(22)27(20(15)11-25(33)34)19-2-3-24-26-16(5-7-35-24)4-6-32-28(19)26/h2-4,6,8-10,12-14H,5,7,11H2,1H3,(H,33,34)
InChIKeyNEVIAVSNOVFVAC-UHFFFAOYSA-N
XLogP5.52
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid (CID 123519211) is 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid is Cc1cc2c(-c3cncnc3)cc(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
The InChIKey is NEVIAVSNOVFVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O3/c1-15-8-22-21(17-12-30-14-31-13-17)9-18(29)10-23(22)27(20(15)11-25(33)34)19-2-3-24-26-16(5-7-35-24)4-6-32-28(19)26/h2-4,6,8-10,12-14H,5,7,11H2,1H3,(H,33,34).
What are the key properties of 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid has a molecular weight of 465.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 123519211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).