2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H28FNO4 — CID 77404977

IUPAC2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F
InChIInChI=1S/C29H28FNO4/c1-15-12-18-13-16(2)23(27(28(32)33)35-29(3,4)5)25(20(18)14-21(15)30)19-6-7-22-24-17(9-11-34-22)8-10-31-26(19)24/h6-8,10,12-14,27H,9,11H2,1-5H3,(H,32,33)
InChIKeyZLJNYQIBRVDLHU-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.69
Rot. Bonds4

About 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77404977) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID77404977
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F
InChIInChI=1S/C29H28FNO4/c1-15-12-18-13-16(2)23(27(28(32)33)35-29(3,4)5)25(20(18)14-21(15)30)19-6-7-22-24-17(9-11-34-22)8-10-31-26(19)24/h6-8,10,12-14,27H,9,11H2,1-5H3,(H,32,33)
InChIKeyZLJNYQIBRVDLHU-UHFFFAOYSA-N
XLogP6.69
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)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-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77404977) is 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F.
What is the InChIKey of 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZLJNYQIBRVDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO4/c1-15-12-18-13-16(2)23(27(28(32)33)35-29(3,4)5)25(20(18)14-21(15)30)19-6-7-22-24-17(9-11-34-22)8-10-31-26(19)24/h6-8,10,12-14,27H,9,11H2,1-5H3,(H,32,33).
What are the key properties of 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 473.54 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77404977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).