[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate

C18H22ClFN4O3 — CID 87887183

IUPAC[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate
SMILESCOc1cc(F)c2ncc(Cl)c(CCN3CCC(NOC(N)=O)CC3)c2c1
InChIInChI=1S/C18H22ClFN4O3/c1-26-12-8-14-13(15(19)10-22-17(14)16(20)9-12)4-7-24-5-2-11(3-6-24)23-27-18(21)25/h8-11,23H,2-7H2,1H3,(H2,21,25)
InChIKeyZHQKTTMIUWIYFR-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.64
Rot. Bonds6

About [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate

[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate (PubChem CID 87887183) has the molecular formula C18H22ClFN4O3 and a molecular weight of 396.85 g/mol. Its IUPAC name is [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate.

Molecular Properties

Compound Name[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate
PubChem CID87887183
Molecular FormulaC18H22ClFN4O3
Molecular Weight396.85 g/mol
Exact Mass396.14
IUPAC Name[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate
SMILESCOc1cc(F)c2ncc(Cl)c(CCN3CCC(NOC(N)=O)CC3)c2c1
InChIInChI=1S/C18H22ClFN4O3/c1-26-12-8-14-13(15(19)10-22-17(14)16(20)9-12)4-7-24-5-2-11(3-6-24)23-27-18(21)25/h8-11,23H,2-7H2,1H3,(H2,21,25)
InChIKeyZHQKTTMIUWIYFR-UHFFFAOYSA-N
XLogP2.64
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride
CID 10099642
(3S,5R)-4-amino-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]piperidine-3,5-diol
CID 58604205
6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11670547
(3-chloro-8-fluoro-6-methoxyquinolin-4-yl) trifluoromethanesulfonate
CID 87886840
N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane
CID 142433735
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxamide
CID 22468590
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
2-fluoro-4-methoxy-N-(1-propylpiperidin-4-yl)benzamide
CID 103603316
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 140541756
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22470629

Frequently Asked Questions

What is the IUPAC name of [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate?
The IUPAC name of [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate (CID 87887183) is [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate.
What is the SMILES notation for [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate?
The canonical SMILES for [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate is COc1cc(F)c2ncc(Cl)c(CCN3CCC(NOC(N)=O)CC3)c2c1.
What is the InChIKey of [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate?
The InChIKey is ZHQKTTMIUWIYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3/c1-26-12-8-14-13(15(19)10-22-17(14)16(20)9-12)4-7-24-5-2-11(3-6-24)23-27-18(21)25/h8-11,23H,2-7H2,1H3,(H2,21,25).
What are the key properties of [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate?
[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate has a molecular weight of 396.85 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino] carbamate is sourced from PubChem (CID 87887183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).