(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16FNO3 — CID 9094456

IUPAC(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H16FNO3/c1-19(10-12-5-4-6-13(18)9-12)17(20)16-11-21-14-7-2-3-8-15(14)22-16/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyMPZSJFJCQBNSDE-MRXNPFEDSA-N
MW301.32 g/mol
LogP2.62
Rot. Bonds3

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

(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9094456) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9094456
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H16FNO3/c1-19(10-12-5-4-6-13(18)9-12)17(20)16-11-21-14-7-2-3-8-15(14)22-16/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyMPZSJFJCQBNSDE-MRXNPFEDSA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2715568
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835672
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134054803
N-[(3-fluorophenyl)methyl]-N-methyl-9H-xanthene-9-carboxamide
CID 9094452
(2S,5R)-5-(aminomethyl)-N-[(3-fluorophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 120783700
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 18103307
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51233290
(3R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7697200
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9094456) is (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(Cc1cccc(F)c1)C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MPZSJFJCQBNSDE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-19(10-12-5-4-6-13(18)9-12)17(20)16-11-21-14-7-2-3-8-15(14)22-16/h2-9,16H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9094456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).