[(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate

C33H36FNO4 — CID 67126064

IUPAC[(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@H](COC(=O)C(C)(C)C)c1c(CF)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C33H36FNO4/c1-32(2,3)31(36)38-19-26(39-33(4,5)6)27-22(18-34)17-21-9-7-8-10-23(21)29(27)24-11-12-25-28-20(14-16-37-25)13-15-35-30(24)28/h7-13,15,17,26H,14,16,18-19H2,1-6H3/t26-/m1/s1
InChIKeyZJKLYYWAFZCPKT-AREMUKBSSA-N
MW529.65 g/mol
LogP7.90
Rot. Bonds6

About [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate

[(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate (PubChem CID 67126064) has the molecular formula C33H36FNO4 and a molecular weight of 529.65 g/mol. Its IUPAC name is [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate
PubChem CID67126064
Molecular FormulaC33H36FNO4
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC Name[(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@H](COC(=O)C(C)(C)C)c1c(CF)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C33H36FNO4/c1-32(2,3)31(36)38-19-26(39-33(4,5)6)27-22(18-34)17-21-9-7-8-10-23(21)29(27)24-11-12-25-28-20(14-16-37-25)13-15-35-30(24)28/h7-13,15,17,26H,14,16,18-19H2,1-6H3/t26-/m1/s1
InChIKeyZJKLYYWAFZCPKT-AREMUKBSSA-N
XLogP7.90
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate (CID 67126064) is [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate is CC(C)(C)O[C@H](COC(=O)C(C)(C)C)c1c(CF)cc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate?
The InChIKey is ZJKLYYWAFZCPKT-AREMUKBSSA-N. The full InChI is InChI=1S/C33H36FNO4/c1-32(2,3)31(36)38-19-26(39-33(4,5)6)27-22(18-34)17-21-9-7-8-10-23(21)29(27)24-11-12-25-28-20(14-16-37-25)13-15-35-30(24)28/h7-13,15,17,26H,14,16,18-19H2,1-6H3/t26-/m1/s1.
What are the key properties of [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate?
[(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate has a molecular weight of 529.65 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(fluoromethyl)-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]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 67126064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).