N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide

C23H28FN3O — CID 90945132

IUPACN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(C=C)NC(C)=O
InChIInChI=1S/C23H28FN3O/c1-4-20(26-15(2)28)11-17-5-6-18-12-22(16(14-25)13-23(17,18)3)27-21-9-7-19(24)8-10-21/h4,7-10,12,14,16-17,20,25H,1,5-6,11,13H2,2-3H3,(H,26,28)/b25-14+,27-22+
InChIKeyAHGUPBFQYAXFGL-ITDQDEJLSA-N
MW381.50 g/mol
LogP4.99
Rot. Bonds6

About N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide

N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide (PubChem CID 90945132) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide
PubChem CID90945132
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(C=C)NC(C)=O
InChIInChI=1S/C23H28FN3O/c1-4-20(26-15(2)28)11-17-5-6-18-12-22(16(14-25)13-23(17,18)3)27-21-9-7-19(24)8-10-21/h4,7-10,12,14,16-17,20,25H,1,5-6,11,13H2,2-3H3,(H,26,28)/b25-14+,27-22+
InChIKeyAHGUPBFQYAXFGL-ITDQDEJLSA-N
XLogP4.99
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide (CID 90945132) is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(C=C)NC(C)=O.
What is the InChIKey of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide?
The InChIKey is AHGUPBFQYAXFGL-ITDQDEJLSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-4-20(26-15(2)28)11-17-5-6-18-12-22(16(14-25)13-23(17,18)3)27-21-9-7-19(24)8-10-21/h4,7-10,12,14,16-17,20,25H,1,5-6,11,13H2,2-3H3,(H,26,28)/b25-14+,27-22+.
What are the key properties of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide?
N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 90945132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).