(2S)-2-[3-(fluoromethyl)-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

C28H26FNO4 — CID 56602127

IUPAC(2S)-2-[3-(fluoromethyl)-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
SMILESCC(C)(C)O[C@H](C(=O)O)c1c(CF)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C28H26FNO4/c1-28(2,3)34-26(27(31)32)23-18(15-29)14-17-6-4-5-7-19(17)24(23)20-8-9-21-22-16(11-13-33-21)10-12-30-25(20)22/h4-10,12,14,26H,11,13,15H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyIHHLCDCPUVNYGW-SANMLTNESA-N
MW459.52 g/mol
LogP6.40
Rot. Bonds5

About (2S)-2-[3-(fluoromethyl)-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

(2S)-2-[3-(fluoromethyl)-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 56602127) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is (2S)-2-[3-(fluoromethyl)-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 Name(2S)-2-[3-(fluoromethyl)-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 CID56602127
Molecular FormulaC28H26FNO4
Molecular Weight459.52 g/mol
Exact Mass459.18
IUPAC Name(2S)-2-[3-(fluoromethyl)-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
SMILESCC(C)(C)O[C@H](C(=O)O)c1c(CF)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C28H26FNO4/c1-28(2,3)34-26(27(31)32)23-18(15-29)14-17-6-4-5-7-19(17)24(23)20-8-9-21-22-16(11-13-33-21)10-12-30-25(20)22/h4-10,12,14,26H,11,13,15H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyIHHLCDCPUVNYGW-SANMLTNESA-N
XLogP6.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-(fluoromethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(fluoromethyl)-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 (2S)-2-[3-(fluoromethyl)-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 56602127) is (2S)-2-[3-(fluoromethyl)-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 (2S)-2-[3-(fluoromethyl)-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 (2S)-2-[3-(fluoromethyl)-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 CC(C)(C)O[C@H](C(=O)O)c1c(CF)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of (2S)-2-[3-(fluoromethyl)-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 IHHLCDCPUVNYGW-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FNO4/c1-28(2,3)34-26(27(31)32)23-18(15-29)14-17-6-4-5-7-19(17)24(23)20-8-9-21-22-16(11-13-33-21)10-12-30-25(20)22/h4-10,12,14,26H,11,13,15H2,1-3H3,(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[3-(fluoromethyl)-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?
(2S)-2-[3-(fluoromethyl)-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 459.52 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(fluoromethyl)-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 56602127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).