N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide

C23H23FN2O3 — CID 162688729

IUPACN-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
SMILESNC(=O)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1
InChIInChI=1S/C23H23FN2O3/c24-20-4-2-1-3-18(20)8-5-17-6-9-19(10-7-17)22(28)26-16-23(15-21(25)27)11-13-29-14-12-23/h1-4,6-7,9-10H,11-16H2,(H2,25,27)(H,26,28)
InChIKeyDAARECNOVAUVLC-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.63
Rot. Bonds5

About N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide

N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide (PubChem CID 162688729) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
PubChem CID162688729
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC NameN-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
SMILESNC(=O)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1
InChIInChI=1S/C23H23FN2O3/c24-20-4-2-1-3-18(20)8-5-17-6-9-19(10-7-17)22(28)26-16-23(15-21(25)27)11-13-29-14-12-23/h1-4,6-7,9-10H,11-16H2,(H2,25,27)(H,26,28)
InChIKeyDAARECNOVAUVLC-UHFFFAOYSA-N
XLogP2.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
CID 167647348
3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide
CID 167684642
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
CID 167707210
N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
CID 167709251
4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide
CID 166960801
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
N-[2-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 126820337
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide (CID 162688729) is N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide is NC(=O)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1.
What is the InChIKey of N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
The InChIKey is DAARECNOVAUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-20-4-2-1-3-18(20)8-5-17-6-9-19(10-7-17)22(28)26-16-23(15-21(25)27)11-13-29-14-12-23/h1-4,6-7,9-10H,11-16H2,(H2,25,27)(H,26,28).
What are the key properties of N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide has a molecular weight of 394.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide is sourced from PubChem (CID 162688729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).