propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate

C17H21FN2O4 — CID 170267826

IUPACpropyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCCCOC(=O)N[C@H]1CCc2c(C)c(F)cc(NC(C)=O)c2C1=O
InChIInChI=1S/C17H21FN2O4/c1-4-7-24-17(23)20-13-6-5-11-9(2)12(18)8-14(19-10(3)21)15(11)16(13)22/h8,13H,4-7H2,1-3H3,(H,19,21)(H,20,23)/t13-/m0/s1
InChIKeyIIQKTDVPTSSBCG-ZDUSSCGKSA-N
MW336.36 g/mol
LogP2.73
Rot. Bonds4

About propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate

propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate (PubChem CID 170267826) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate.

Molecular Properties

Compound Namepropyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
PubChem CID170267826
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Namepropyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCCCOC(=O)N[C@H]1CCc2c(C)c(F)cc(NC(C)=O)c2C1=O
InChIInChI=1S/C17H21FN2O4/c1-4-7-24-17(23)20-13-6-5-11-9(2)12(18)8-14(19-10(3)21)15(11)16(13)22/h8,13H,4-7H2,1-3H3,(H,19,21)(H,20,23)/t13-/m0/s1
InChIKeyIIQKTDVPTSSBCG-ZDUSSCGKSA-N
XLogP2.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The IUPAC name of propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate (CID 170267826) is propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate.
What is the SMILES notation for propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The canonical SMILES for propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate is CCCOC(=O)N[C@H]1CCc2c(C)c(F)cc(NC(C)=O)c2C1=O.
What is the InChIKey of propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The InChIKey is IIQKTDVPTSSBCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-4-7-24-17(23)20-13-6-5-11-9(2)12(18)8-14(19-10(3)21)15(11)16(13)22/h8,13H,4-7H2,1-3H3,(H,19,21)(H,20,23)/t13-/m0/s1.
What are the key properties of propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate has a molecular weight of 336.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate is sourced from PubChem (CID 170267826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).