(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16FNO3 — CID 9120157

IUPAC(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1F
InChIInChI=1S/C17H16FNO3/c1-11(12-6-2-3-7-13(12)18)19-17(20)16-10-21-14-8-4-5-9-15(14)22-16/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16-/m0/s1
InChIKeyNOUDTEWRTSBSFU-ZBEGNZNMSA-N
MW301.32 g/mol
LogP2.84
Rot. Bonds3

About (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9120157) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9120157
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1F
InChIInChI=1S/C17H16FNO3/c1-11(12-6-2-3-7-13(12)18)19-17(20)16-10-21-14-8-4-5-9-15(14)22-16/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16-/m0/s1
InChIKeyNOUDTEWRTSBSFU-ZBEGNZNMSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-N-[(1R)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759847
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9120157) is (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1F.
What is the InChIKey of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NOUDTEWRTSBSFU-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11(12-6-2-3-7-13(12)18)19-17(20)16-10-21-14-8-4-5-9-15(14)22-16/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9120157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).