2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate

C24H34FN3O4 — CID 11640903

IUPAC2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
SMILESCOCCOC(=O)N1CCCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)CC1
InChIInChI=1S/C24H34FN3O4/c1-18(29)28-17-24(21-16-19(25)5-6-22(21)28)8-12-26(13-9-24)20-4-3-10-27(11-7-20)23(30)32-15-14-31-2/h5-6,16,20H,3-4,7-15,17H2,1-2H3
InChIKeyHTLWLSVXASDMHX-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.16
Rot. Bonds4

About 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate

2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate (PubChem CID 11640903) has the molecular formula C24H34FN3O4 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
PubChem CID11640903
Molecular FormulaC24H34FN3O4
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
SMILESCOCCOC(=O)N1CCCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)CC1
InChIInChI=1S/C24H34FN3O4/c1-18(29)28-17-24(21-16-19(25)5-6-22(21)28)8-12-26(13-9-24)20-4-3-10-27(11-7-20)23(30)32-15-14-31-2/h5-6,16,20H,3-4,7-15,17H2,1-2H3
InChIKeyHTLWLSVXASDMHX-UHFFFAOYSA-N
XLogP3.16
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate (CID 11640903) is 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate is COCCOC(=O)N1CCCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)CC1.
What is the InChIKey of 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
The InChIKey is HTLWLSVXASDMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O4/c1-18(29)28-17-24(21-16-19(25)5-6-22(21)28)8-12-26(13-9-24)20-4-3-10-27(11-7-20)23(30)32-15-14-31-2/h5-6,16,20H,3-4,7-15,17H2,1-2H3.
What are the key properties of 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate is sourced from PubChem (CID 11640903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).