(2S)-2-[6-chloro-5-fluoro-3-methyl-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

C28H25ClFNO4 — CID 67126194

IUPAC(2S)-2-[6-chloro-5-fluoro-3-methyl-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
SMILESCc1cc2c(F)c(Cl)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H25ClFNO4/c1-14-13-18-16(5-7-19(29)24(18)30)23(21(14)26(27(32)33)35-28(2,3)4)17-6-8-20-22-15(10-12-34-20)9-11-31-25(17)22/h5-9,11,13,26H,10,12H2,1-4H3,(H,32,33)/t26-/m0/s1
InChIKeyHJVSMIFOSQPIKK-SANMLTNESA-N
MW493.96 g/mol
LogP7.03
Rot. Bonds4

About (2S)-2-[6-chloro-5-fluoro-3-methyl-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-[6-chloro-5-fluoro-3-methyl-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 67126194) has the molecular formula C28H25ClFNO4 and a molecular weight of 493.96 g/mol. Its IUPAC name is (2S)-2-[6-chloro-5-fluoro-3-methyl-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-[6-chloro-5-fluoro-3-methyl-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 CID67126194
Molecular FormulaC28H25ClFNO4
Molecular Weight493.96 g/mol
Exact Mass493.15
IUPAC Name(2S)-2-[6-chloro-5-fluoro-3-methyl-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
SMILESCc1cc2c(F)c(Cl)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H25ClFNO4/c1-14-13-18-16(5-7-19(29)24(18)30)23(21(14)26(27(32)33)35-28(2,3)4)17-6-8-20-22-15(10-12-34-20)9-11-31-25(17)22/h5-9,11,13,26H,10,12H2,1-4H3,(H,32,33)/t26-/m0/s1
InChIKeyHJVSMIFOSQPIKK-SANMLTNESA-N
XLogP7.03
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[6-chloro-5-fluoro-3-methyl-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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Related Compounds

3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CID 66561902
(2S)-2-[2,7-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59613670
(2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-2,7-dimethylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 44198670
2-[6-(2,6-Diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 166629536
US10112899, Example 299
CID 118648553
US10106504, Example 43
CID 126601960
US10106504, Example 51
CID 126602018
Ethyl 2-(7-((3-chlorobenzyl)oxy)quinolin-3-yl)acetate
CID 86296662
Methyl 2-(7-((3-chlorobenzyl)oxy)quinolin-3-yl)acetate
CID 86296848
Ethyl 2-(7-((3-chlorobenzyl)oxy)quinolin-3-yl)-2-methylpropanoate
CID 86301490
US10106504, Example 29
CID 126601939
BI-224436
CID 77142842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-5-fluoro-3-methyl-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-[6-chloro-5-fluoro-3-methyl-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 67126194) is (2S)-2-[6-chloro-5-fluoro-3-methyl-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-[6-chloro-5-fluoro-3-methyl-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-[6-chloro-5-fluoro-3-methyl-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 Cc1cc2c(F)c(Cl)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[6-chloro-5-fluoro-3-methyl-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 HJVSMIFOSQPIKK-SANMLTNESA-N. The full InChI is InChI=1S/C28H25ClFNO4/c1-14-13-18-16(5-7-19(29)24(18)30)23(21(14)26(27(32)33)35-28(2,3)4)17-6-8-20-22-15(10-12-34-20)9-11-31-25(17)22/h5-9,11,13,26H,10,12H2,1-4H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-5-fluoro-3-methyl-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-[6-chloro-5-fluoro-3-methyl-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 493.96 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-5-fluoro-3-methyl-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 67126194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).