(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H29FN2O4 — CID 71626742

IUPAC(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(C)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H29FN2O4/c1-15-14-21-18(6-8-20(32-21)16(2)30)25(23(15)27(28(33)34)36-29(3,4)5)19-7-9-22-24-17(11-13-35-22)10-12-31-26(19)24/h6-10,12,14,16,27H,11,13H2,1-5H3,(H,33,34)/t16?,27-/m0/s1
InChIKeyJYIFFYYWCBHBGT-GPZGZDFJSA-N
MW488.56 g/mol
LogP6.66
Rot. Bonds5

About (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71626742) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71626742
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(C)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H29FN2O4/c1-15-14-21-18(6-8-20(32-21)16(2)30)25(23(15)27(28(33)34)36-29(3,4)5)19-7-9-22-24-17(11-13-35-22)10-12-31-26(19)24/h6-10,12,14,16,27H,11,13H2,1-5H3,(H,33,34)/t16?,27-/m0/s1
InChIKeyJYIFFYYWCBHBGT-GPZGZDFJSA-N
XLogP6.66
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-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-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71626742) is (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C(C)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JYIFFYYWCBHBGT-GPZGZDFJSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-15-14-21-18(6-8-20(32-21)16(2)30)25(23(15)27(28(33)34)36-29(3,4)5)19-7-9-22-24-17(11-13-35-22)10-12-31-26(19)24/h6-10,12,14,16,27H,11,13H2,1-5H3,(H,33,34)/t16?,27-/m0/s1.
What are the key properties of (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 488.56 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71626742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).