1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane

C39H61BrF2N4O5 — CID 167573528

IUPAC1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
SMILESC.C.CC(=O)c1cc(F)ccc1N.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCCBr.CCCN1c2ccc(F)cc2C(=O)CC12CCNCC2
InChIInChI=1S/C16H21FN2O.C10H17NO3.C8H8FNO.C3H7Br.2CH4/c1-2-9-19-14-4-3-12(17)10-13(14)15(20)11-16(19)5-7-18-8-6-16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5(11)7-4-6(9)2-3-8(7)10;1-2-3-4;;/h3-4,10,18H,2,5-9,11H2,1H3;4-7H2,1-3H3;2-4H,10H2,1H3;2-3H2,1H3;2*1H4
InChIKeyGFLGFWZAKZBFBQ-UHFFFAOYSA-N
MW783.84 g/mol
LogP9.01
Rot. Bonds4

About 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane

1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane (PubChem CID 167573528) has the molecular formula C39H61BrF2N4O5 and a molecular weight of 783.84 g/mol. Its IUPAC name is 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane.

Molecular Properties

Compound Name1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
PubChem CID167573528
Molecular FormulaC39H61BrF2N4O5
Molecular Weight783.84 g/mol
Exact Mass782.38
IUPAC Name1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
SMILESC.C.CC(=O)c1cc(F)ccc1N.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCCBr.CCCN1c2ccc(F)cc2C(=O)CC12CCNCC2
InChIInChI=1S/C16H21FN2O.C10H17NO3.C8H8FNO.C3H7Br.2CH4/c1-2-9-19-14-4-3-12(17)10-13(14)15(20)11-16(19)5-7-18-8-6-16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5(11)7-4-6(9)2-3-8(7)10;1-2-3-4;;/h3-4,10,18H,2,5-9,11H2,1H3;4-7H2,1-3H3;2-4H,10H2,1H3;2-3H2,1H3;2*1H4
InChIKeyGFLGFWZAKZBFBQ-UHFFFAOYSA-N
XLogP9.01
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.84
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane
CID 167674183
tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
CID 155573898
magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide
CID 158023069
1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 157394082
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
(2,4-difluorophenyl)methanamine;N-[(2,4-difluorophenyl)methyl]-6-fluoro-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide;6-fluoro-1-methylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
CID 167637368
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride
CID 158570916
tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride
CID 160530661
magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide
CID 158727238
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane?
The IUPAC name of 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane (CID 167573528) is 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane.
What is the SMILES notation for 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane?
The canonical SMILES for 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane is C.C.CC(=O)c1cc(F)ccc1N.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCCBr.CCCN1c2ccc(F)cc2C(=O)CC12CCNCC2.
What is the InChIKey of 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane?
The InChIKey is GFLGFWZAKZBFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O.C10H17NO3.C8H8FNO.C3H7Br.2CH4/c1-2-9-19-14-4-3-12(17)10-13(14)15(20)11-16(19)5-7-18-8-6-16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5(11)7-4-6(9)2-3-8(7)10;1-2-3-4;;/h3-4,10,18H,2,5-9,11H2,1H3;4-7H2,1-3H3;2-4H,10H2,1H3;2-3H2,1H3;2*1H4.
What are the key properties of 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane?
1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane has a molecular weight of 783.84 g/mol, XLogP of 9.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane is sourced from PubChem (CID 167573528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).