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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H28FN3O4 — CID 77184427

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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(-c3cncnc3)cc(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H28FN3O4/c1-17-11-23-22(19-14-34-16-35-15-19)12-20(33)13-24(23)28(26(17)30(31(37)38)40-32(2,3)4)21-5-6-25-27-18(8-10-39-25)7-9-36-29(21)27/h5-7,9,11-16,30H,8,10H2,1-4H3,(H,37,38)
InChIKeyIHGHCUYUGLMGML-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.84
Rot. Bonds5

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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77184427) has the molecular formula C32H28FN3O4 and a molecular weight of 537.59 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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID77184427
Molecular FormulaC32H28FN3O4
Molecular Weight537.59 g/mol
Exact Mass537.21
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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(-c3cncnc3)cc(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H28FN3O4/c1-17-11-23-22(19-14-34-16-35-15-19)12-20(33)13-24(23)28(26(17)30(31(37)38)40-32(2,3)4)21-5-6-25-27-18(8-10-39-25)7-9-36-29(21)27/h5-7,9,11-16,30H,8,10H2,1-4H3,(H,37,38)
InChIKeyIHGHCUYUGLMGML-UHFFFAOYSA-N
XLogP6.84
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77184427) 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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(-c3cncnc3)cc(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IHGHCUYUGLMGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O4/c1-17-11-23-22(19-14-34-16-35-15-19)12-20(33)13-24(23)28(26(17)30(31(37)38)40-32(2,3)4)21-5-6-25-27-18(8-10-39-25)7-9-36-29(21)27/h5-7,9,11-16,30H,8,10H2,1-4H3,(H,37,38).
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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 537.59 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77184427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).