(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H33FN2O5 — CID 118648553

IUPAC(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc3c4c(ccnc14)CCO3)CN(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C34H33FN2O5/c1-18-24-16-37(32(38)21-7-6-8-22(35)15-21)17-25(24)19(2)28(31(33(39)40)42-34(3,4)5)27(18)23-9-10-26-29-20(12-14-41-26)11-13-36-30(23)29/h6-11,13,15,31H,12,14,16-17H2,1-5H3,(H,39,40)/t31-/m0/s1
InChIKeyTZWRQEAHQJEFFG-HKBQPEDESA-N
MW568.65 g/mol
LogP6.69
Rot. Bonds5

About (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648553) has the molecular formula C34H33FN2O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648553
Molecular FormulaC34H33FN2O5
Molecular Weight568.65 g/mol
Exact Mass568.24
IUPAC Name(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc3c4c(ccnc14)CCO3)CN(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C34H33FN2O5/c1-18-24-16-37(32(38)21-7-6-8-22(35)15-21)17-25(24)19(2)28(31(33(39)40)42-34(3,4)5)27(18)23-9-10-26-29-20(12-14-41-26)11-13-36-30(23)29/h6-11,13,15,31H,12,14,16-17H2,1-5H3,(H,39,40)/t31-/m0/s1
InChIKeyTZWRQEAHQJEFFG-HKBQPEDESA-N
XLogP6.69
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-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-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648553) is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc3c4c(ccnc14)CCO3)CN(C(=O)c1cccc(F)c1)C2.
What is the InChIKey of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is TZWRQEAHQJEFFG-HKBQPEDESA-N. The full InChI is InChI=1S/C34H33FN2O5/c1-18-24-16-37(32(38)21-7-6-8-22(35)15-21)17-25(24)19(2)28(31(33(39)40)42-34(3,4)5)27(18)23-9-10-26-29-20(12-14-41-26)11-13-36-30(23)29/h6-11,13,15,31H,12,14,16-17H2,1-5H3,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 568.65 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).