ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid

C17H20FN3O2 — CID 174501271

IUPACethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid
SMILESCCN(C(=O)O)C1CCN(c2nccc3cc(F)ccc23)CC1
InChIInChI=1S/C17H20FN3O2/c1-2-21(17(22)23)14-6-9-20(10-7-14)16-15-4-3-13(18)11-12(15)5-8-19-16/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,22,23)
InChIKeyPEPMVNAZSQFNKP-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.34
Rot. Bonds3

About ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid

ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid (PubChem CID 174501271) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid
PubChem CID174501271
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nameethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid
SMILESCCN(C(=O)O)C1CCN(c2nccc3cc(F)ccc23)CC1
InChIInChI=1S/C17H20FN3O2/c1-2-21(17(22)23)14-6-9-20(10-7-14)16-15-4-3-13(18)11-12(15)5-8-19-16/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,22,23)
InChIKeyPEPMVNAZSQFNKP-UHFFFAOYSA-N
XLogP3.34
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate
CID 21096929
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate
CID 121433037
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide
CID 68881320
ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride
CID 121415486
N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610744
ethyl-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 67136421
1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea
CID 87695058
ethyl-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123220398
2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
CID 110711471
6-ethyl-1-piperazin-1-ylisoquinoline
CID 82276441
2-(1-isoquinolin-1-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 67136222

Frequently Asked Questions

What is the IUPAC name of ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid?
The IUPAC name of ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid (CID 174501271) is ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid?
The canonical SMILES for ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid is CCN(C(=O)O)C1CCN(c2nccc3cc(F)ccc23)CC1.
What is the InChIKey of ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid?
The InChIKey is PEPMVNAZSQFNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-2-21(17(22)23)14-6-9-20(10-7-14)16-15-4-3-13(18)11-12(15)5-8-19-16/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,22,23).
What are the key properties of ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid?
ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid has a molecular weight of 317.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 174501271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).