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

C22H30FN3O3 — CID 59433877

IUPACmethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)CC1
InChIInChI=1S/C22H30FN3O3/c1-16(27)26-15-22(19-14-17(23)5-6-20(19)26)8-12-24(13-9-22)18-4-3-10-25(11-7-18)21(28)29-2/h5-6,14,18H,3-4,7-13,15H2,1-2H3
InChIKeyMQOFXXDDKUQSIM-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.15
Rot. Bonds1

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

methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate (PubChem CID 59433877) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
PubChem CID59433877
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Namemethyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)CC1
InChIInChI=1S/C22H30FN3O3/c1-16(27)26-15-22(19-14-17(23)5-6-20(19)26)8-12-24(13-9-22)18-4-3-10-25(11-7-18)21(28)29-2/h5-6,14,18H,3-4,7-13,15H2,1-2H3
InChIKeyMQOFXXDDKUQSIM-UHFFFAOYSA-N
XLogP3.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
The IUPAC name of methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate (CID 59433877) is methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
The canonical SMILES for methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate is COC(=O)N1CCCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)CC1.
What is the InChIKey of methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
The InChIKey is MQOFXXDDKUQSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-16(27)26-15-22(19-14-17(23)5-6-20(19)26)8-12-24(13-9-22)18-4-3-10-25(11-7-18)21(28)29-2/h5-6,14,18H,3-4,7-13,15H2,1-2H3.
What are the key properties of methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate?
methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate is sourced from PubChem (CID 59433877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).