4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile

C22H20ClFN4O2 — CID 171346719

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(N4CC([18F])C4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C22H20ClFN4O2/c1-30-20-3-2-13(5-18(20)23)8-26-21-15(12-29)9-27-22-17(21)4-14(7-25)6-19(22)28-10-16(24)11-28/h2-6,9,16,29H,8,10-12H2,1H3,(H,26,27)/i24-1
InChIKeyUDIAENDKZVMSEJ-MIGPCILRSA-N
MW425.88 g/mol
LogP4.03
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile (PubChem CID 171346719) has the molecular formula C22H20ClFN4O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
PubChem CID171346719
Molecular FormulaC22H20ClFN4O2
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(N4CC([18F])C4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C22H20ClFN4O2/c1-30-20-3-2-13(5-18(20)23)8-26-21-15(12-29)9-27-22-17(21)4-14(7-25)6-19(22)28-10-16(24)11-28/h2-6,9,16,29H,8,10-12H2,1H3,(H,26,27)/i24-1
InChIKeyUDIAENDKZVMSEJ-MIGPCILRSA-N
XLogP4.03
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile (CID 171346719) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile is COc1ccc(CNc2c(CO)cnc3c(N4CC([18F])C4)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The InChIKey is UDIAENDKZVMSEJ-MIGPCILRSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-30-20-3-2-13(5-18(20)23)8-26-21-15(12-29)9-27-22-17(21)4-14(7-25)6-19(22)28-10-16(24)11-28/h2-6,9,16,29H,8,10-12H2,1H3,(H,26,27)/i24-1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile has a molecular weight of 425.88 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 171346719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).