(2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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

C30H29FN2O5 — CID 67126143

IUPAC(2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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
SMILESCNC(=O)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F
InChIInChI=1S/C30H29FN2O5/c1-15-12-17-13-20(28(34)32-5)21(31)14-19(17)25(23(15)27(29(35)36)38-30(2,3)4)18-6-7-22-24-16(9-11-37-22)8-10-33-26(18)24/h6-8,10,12-14,27H,9,11H2,1-5H3,(H,32,34)(H,35,36)/t27-/m0/s1
InChIKeyRRGIYTVTHZEKTH-MHZLTWQESA-N
MW516.57 g/mol
LogP5.74
Rot. Bonds5

About (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 67126143) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 CID67126143
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Name(2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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
SMILESCNC(=O)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F
InChIInChI=1S/C30H29FN2O5/c1-15-12-17-13-20(28(34)32-5)21(31)14-19(17)25(23(15)27(29(35)36)38-30(2,3)4)18-6-7-22-24-16(9-11-37-22)8-10-33-26(18)24/h6-8,10,12-14,27H,9,11H2,1-5H3,(H,32,34)(H,35,36)/t27-/m0/s1
InChIKeyRRGIYTVTHZEKTH-MHZLTWQESA-N
XLogP5.74
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 67126143) is (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 CNC(=O)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F.
What is the InChIKey of (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 RRGIYTVTHZEKTH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-15-12-17-13-20(28(34)32-5)21(31)14-19(17)25(23(15)27(29(35)36)38-30(2,3)4)18-6-7-22-24-16(9-11-37-22)8-10-33-26(18)24/h6-8,10,12-14,27H,9,11H2,1-5H3,(H,32,34)(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 516.57 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-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 67126143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).