methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate

C18H14FN3O3 — CID 118391542

IUPACmethyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(N(C)Cc2ccc(F)cc2)c2nonc2c1
InChIInChI=1S/C18H14FN3O3/c1-22(11-12-3-6-14(19)7-4-12)16-10-13(5-8-17(23)24-2)9-15-18(16)21-25-20-15/h3-4,6-7,9-10H,11H2,1-2H3
InChIKeyPBGNTEKAPNOTMK-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.52
Rot. Bonds3

About methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate

methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate (PubChem CID 118391542) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate
PubChem CID118391542
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Namemethyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(N(C)Cc2ccc(F)cc2)c2nonc2c1
InChIInChI=1S/C18H14FN3O3/c1-22(11-12-3-6-14(19)7-4-12)16-10-13(5-8-17(23)24-2)9-15-18(16)21-25-20-15/h3-4,6-7,9-10H,11H2,1-2H3
InChIKeyPBGNTEKAPNOTMK-UHFFFAOYSA-N
XLogP2.52
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine
CID 118391548
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604549
CID 177486911
CID 177486911
4-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,2-dimethylaniline
CID 60929562
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
N-[(4-cyanophenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 39858491
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]acetamide
CID 91834493
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
2-(4-aminophenoxy)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 10085503
4-amino-3-[(4-fluorophenyl)methyl-methylamino]benzamide
CID 63356230
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 94010767
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate?
The IUPAC name of methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate (CID 118391542) is methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate?
The canonical SMILES for methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate is COC(=O)C#Cc1cc(N(C)Cc2ccc(F)cc2)c2nonc2c1.
What is the InChIKey of methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate?
The InChIKey is PBGNTEKAPNOTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-22(11-12-3-6-14(19)7-4-12)16-10-13(5-8-17(23)24-2)9-15-18(16)21-25-20-15/h3-4,6-7,9-10H,11H2,1-2H3.
What are the key properties of methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate?
methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate has a molecular weight of 339.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate is sourced from PubChem (CID 118391542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).