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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Related Compounds

1-[5-fluoro-1'-[4-(piperidine-1-carbonyl)cyclohexyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
CID 59433818
methyl 4-(5-fluoro-1-formylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 89344844
cyclobutyl 4-(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433761
ethyl 4-(1-acetyl-5-propylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 11661869
propyl 4-(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433053
ethyl 4-[1-acetyl-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433542
methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
CID 70959438
ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11518875
methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 70957630
ethyl 4-[5-fluoro-1-[(2S)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate;molecular hydrogen
CID 158827461
1'-cyclopropyl-5-fluoro-N-(4-methoxyphenyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23959515
ethyl 4-[1-(2,5-dimethylfuran-3-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433428

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).