(2R)-2-[6-[(dimethylamino)methyl]-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

C31H33FN2O4 — CID 67126325

IUPAC(2R)-2-[6-[(dimethylamino)methyl]-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(CN(C)C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H33FN2O4/c1-17-15-22-20(8-7-19(27(22)32)16-34(5)6)26(24(17)29(30(35)36)38-31(2,3)4)21-9-10-23-25-18(12-14-37-23)11-13-33-28(21)25/h7-11,13,15,29H,12,14,16H2,1-6H3,(H,35,36)/t29-/m1/s1
InChIKeyYSBJBLNZJOUHFH-GDLZYMKVSA-N
MW516.61 g/mol
LogP6.44
Rot. Bonds6

About (2R)-2-[6-[(dimethylamino)methyl]-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

(2R)-2-[6-[(dimethylamino)methyl]-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 67126325) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is (2R)-2-[6-[(dimethylamino)methyl]-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(2R)-2-[6-[(dimethylamino)methyl]-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 CID67126325
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name(2R)-2-[6-[(dimethylamino)methyl]-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(CN(C)C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H33FN2O4/c1-17-15-22-20(8-7-19(27(22)32)16-34(5)6)26(24(17)29(30(35)36)38-31(2,3)4)21-9-10-23-25-18(12-14-37-23)11-13-33-28(21)25/h7-11,13,15,29H,12,14,16H2,1-6H3,(H,35,36)/t29-/m1/s1
InChIKeyYSBJBLNZJOUHFH-GDLZYMKVSA-N
XLogP6.44
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[6-[(dimethylamino)methyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[(dimethylamino)methyl]-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 (2R)-2-[6-[(dimethylamino)methyl]-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 67126325) is (2R)-2-[6-[(dimethylamino)methyl]-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 (2R)-2-[6-[(dimethylamino)methyl]-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 (2R)-2-[6-[(dimethylamino)methyl]-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(CN(C)C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[6-[(dimethylamino)methyl]-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 YSBJBLNZJOUHFH-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-17-15-22-20(8-7-19(27(22)32)16-34(5)6)26(24(17)29(30(35)36)38-31(2,3)4)21-9-10-23-25-18(12-14-37-23)11-13-33-28(21)25/h7-11,13,15,29H,12,14,16H2,1-6H3,(H,35,36)/t29-/m1/s1.
What are the key properties of (2R)-2-[6-[(dimethylamino)methyl]-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?
(2R)-2-[6-[(dimethylamino)methyl]-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 516.61 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[(dimethylamino)methyl]-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 67126325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).