2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C24H27ClFN5O3 — CID 157338970

IUPAC2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCCC(F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H27ClFN5O3/c1-27-22(32)14-34-21-12-16-10-15(5-6-20(16)30(2)23(21)33)11-19-18(25)13-28-24(29-19)31-8-3-4-17(26)7-9-31/h5-6,10,12-13,17H,3-4,7-9,11,14H2,1-2H3,(H,27,32)
InChIKeyBGECQJMWVLNRGU-UHFFFAOYSA-N
MW487.96 g/mol
LogP3.03
Rot. Bonds6

About 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 157338970) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID157338970
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCCC(F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H27ClFN5O3/c1-27-22(32)14-34-21-12-16-10-15(5-6-20(16)30(2)23(21)33)11-19-18(25)13-28-24(29-19)31-8-3-4-17(26)7-9-31/h5-6,10,12-13,17H,3-4,7-9,11,14H2,1-2H3,(H,27,32)
InChIKeyBGECQJMWVLNRGU-UHFFFAOYSA-N
XLogP3.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 157338970) is 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4CCCC(F)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is BGECQJMWVLNRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-27-22(32)14-34-21-12-16-10-15(5-6-20(16)30(2)23(21)33)11-19-18(25)13-28-24(29-19)31-8-3-4-17(26)7-9-31/h5-6,10,12-13,17H,3-4,7-9,11,14H2,1-2H3,(H,27,32).
What are the key properties of 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 487.96 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 157338970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).