7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide

C21H20FN3O3 — CID 166685869

IUPAC7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
SMILESCOc1c(C(N)=O)cc(Cc2ccc(C(=O)NCC#N)c(F)c2)c2c1CCC2
InChIInChI=1S/C21H20FN3O3/c1-28-19-15-4-2-3-14(15)13(11-17(19)20(24)26)9-12-5-6-16(18(22)10-12)21(27)25-8-7-23/h5-6,10-11H,2-4,8-9H2,1H3,(H2,24,26)(H,25,27)
InChIKeyOBHJWLWCGBJWRV-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.27
Rot. Bonds6

About 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide

7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 166685869) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID166685869
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
SMILESCOc1c(C(N)=O)cc(Cc2ccc(C(=O)NCC#N)c(F)c2)c2c1CCC2
InChIInChI=1S/C21H20FN3O3/c1-28-19-15-4-2-3-14(15)13(11-17(19)20(24)26)9-12-5-6-16(18(22)10-12)21(27)25-8-7-23/h5-6,10-11H,2-4,8-9H2,1H3,(H2,24,26)(H,25,27)
InChIKeyOBHJWLWCGBJWRV-UHFFFAOYSA-N
XLogP2.27
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide (CID 166685869) is 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide is COc1c(C(N)=O)cc(Cc2ccc(C(=O)NCC#N)c(F)c2)c2c1CCC2.
What is the InChIKey of 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is OBHJWLWCGBJWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-19-15-4-2-3-14(15)13(11-17(19)20(24)26)9-12-5-6-16(18(22)10-12)21(27)25-8-7-23/h5-6,10-11H,2-4,8-9H2,1H3,(H2,24,26)(H,25,27).
What are the key properties of 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?
7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(cyanomethylcarbamoyl)-3-fluorophenyl]methyl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 166685869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).