benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate

C23H22FNO4 — CID 134961729

IUPACbenzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate
SMILESO=C1C=C2CCCCC2(C(NC(=O)OCc2ccccc2)c2ccc(F)cc2)O1
InChIInChI=1S/C23H22FNO4/c24-19-11-9-17(10-12-19)21(23-13-5-4-8-18(23)14-20(26)29-23)25-22(27)28-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,21H,4-5,8,13,15H2,(H,25,27)
InChIKeyHCTRFBHMVXZPMY-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.59
Rot. Bonds5

About benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate

benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate (PubChem CID 134961729) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate
PubChem CID134961729
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Namebenzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate
SMILESO=C1C=C2CCCCC2(C(NC(=O)OCc2ccccc2)c2ccc(F)cc2)O1
InChIInChI=1S/C23H22FNO4/c24-19-11-9-17(10-12-19)21(23-13-5-4-8-18(23)14-20(26)29-23)25-22(27)28-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,21H,4-5,8,13,15H2,(H,25,27)
InChIKeyHCTRFBHMVXZPMY-UHFFFAOYSA-N
XLogP4.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate (CID 134961729) is benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate is O=C1C=C2CCCCC2(C(NC(=O)OCc2ccccc2)c2ccc(F)cc2)O1.
What is the InChIKey of benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate?
The InChIKey is HCTRFBHMVXZPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c24-19-11-9-17(10-12-19)21(23-13-5-4-8-18(23)14-20(26)29-23)25-22(27)28-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,21H,4-5,8,13,15H2,(H,25,27).
What are the key properties of benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate?
benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate has a molecular weight of 395.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-(4-fluorophenyl)-(2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl)methyl]carbamate is sourced from PubChem (CID 134961729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).