(2S)-2-[2-(1,1-difluoroethyl)-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

C29H28F2N2O4 — CID 71626741

IUPAC(2S)-2-[2-(1,1-difluoroethyl)-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)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H28F2N2O4/c1-15-14-19-17(7-9-21(33-19)29(5,30)31)24(22(15)26(27(34)35)37-28(2,3)4)18-6-8-20-23-16(11-13-36-20)10-12-32-25(18)23/h6-10,12,14,26H,11,13H2,1-5H3,(H,34,35)/t26-/m0/s1
InChIKeyDZRZHNOBNHTQAG-SANMLTNESA-N
MW506.55 g/mol
LogP6.75
Rot. Bonds5

About (2S)-2-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 71626741) has the molecular formula C29H28F2N2O4 and a molecular weight of 506.55 g/mol. Its IUPAC name is (2S)-2-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 CID71626741
Molecular FormulaC29H28F2N2O4
Molecular Weight506.55 g/mol
Exact Mass506.20
IUPAC Name(2S)-2-[2-(1,1-difluoroethyl)-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)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H28F2N2O4/c1-15-14-19-17(7-9-21(33-19)29(5,30)31)24(22(15)26(27(34)35)37-28(2,3)4)18-6-8-20-23-16(11-13-36-20)10-12-32-25(18)23/h6-10,12,14,26H,11,13H2,1-5H3,(H,34,35)/t26-/m0/s1
InChIKeyDZRZHNOBNHTQAG-SANMLTNESA-N
XLogP6.75
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(1,1-difluoroethyl)-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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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
(inverted exclamation markA)-BI-D
CID 71592850
(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44198672
(2s)-Tert-Butoxy[4-(3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44199168
US11866436, Example 132
CID 164915166
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
2-(4-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzyloxy)-2,5-dimethylphenyl)acetic acid
CID 25227247
(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
US11866436, Example 131
CID 164915157
US11866436, Example 180
CID 164915258
(2S)-2-(2,7-dimethyl-4-quinolin-8-ylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 44197353
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,7-dimethylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 44199294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 71626741) is (2S)-2-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1,1-difluoroethyl)-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 DZRZHNOBNHTQAG-SANMLTNESA-N. The full InChI is InChI=1S/C29H28F2N2O4/c1-15-14-19-17(7-9-21(33-19)29(5,30)31)24(22(15)26(27(34)35)37-28(2,3)4)18-6-8-20-23-16(11-13-36-20)10-12-32-25(18)23/h6-10,12,14,26H,11,13H2,1-5H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 506.55 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,1-difluoroethyl)-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 71626741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).