tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate

C38H50F2N4O4 — CID 159473079

IUPACtert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c3c2NCCC3)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(F)c3cccnc23)CC1
InChIInChI=1S/C19H27FN2O2.C19H23FN2O2/c2*1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)15-5-4-10-21-17(14)15/h6-7,13,21H,4-5,8-12H2,1-3H3;4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyLWARXHKJBQZOPN-UHFFFAOYSA-N
MW664.84 g/mol
LogP8.79
Rot. Bonds2

About tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate

tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate (PubChem CID 159473079) has the molecular formula C38H50F2N4O4 and a molecular weight of 664.84 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate
PubChem CID159473079
Molecular FormulaC38H50F2N4O4
Molecular Weight664.84 g/mol
Exact Mass664.38
IUPAC Nametert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c3c2NCCC3)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(F)c3cccnc23)CC1
InChIInChI=1S/C19H27FN2O2.C19H23FN2O2/c2*1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)15-5-4-10-21-17(14)15/h6-7,13,21H,4-5,8-12H2,1-3H3;4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyLWARXHKJBQZOPN-UHFFFAOYSA-N
XLogP8.79
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,10-Diaza-18,24-diazoniahexacyclo[22.6.2.211,18.14,8.012,17.025,30]pentatriaconta-1(31),4(35),5,7,11(34),12,14,16,18(33),24(32),25,27,29-tridecaene;bis(2,2,2-trifluoroacetate)
CID 72198632
Tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate
CID 155516124
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 134168299
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate
CID 140836889
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]carbamate
CID 140836966
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate
CID 140836994
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate
CID 140837105
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
CID 140837125
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140837137
methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140837197
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate (CID 159473079) is tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c3c2NCCC3)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(F)c3cccnc23)CC1.
What is the InChIKey of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate?
The InChIKey is LWARXHKJBQZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.C19H23FN2O2/c2*1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)15-5-4-10-21-17(14)15/h6-7,13,21H,4-5,8-12H2,1-3H3;4-7,10,13H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate has a molecular weight of 664.84 g/mol, XLogP of 8.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159473079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).