7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one

C26H30FN7O3 — CID 177159933

IUPAC7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
SMILESCc1nc2cc(N3CCO[C@@H](CN4CC(F)C4)C3)ccc2c(=O)n1CCn1ccc2c(ncn2C)c1=O
InChIInChI=1S/C26H30FN7O3/c1-17-29-22-11-19(33-9-10-37-20(15-33)14-31-12-18(27)13-31)3-4-21(22)25(35)34(17)8-7-32-6-5-23-24(26(32)36)28-16-30(23)2/h3-6,11,16,18,20H,7-10,12-15H2,1-2H3/t20-/m0/s1
InChIKeyINPCJXHLQXHXEA-FQEVSTJZSA-N
MW507.57 g/mol
LogP1.31
Rot. Bonds6

About 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one

7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one (PubChem CID 177159933) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
PubChem CID177159933
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
SMILESCc1nc2cc(N3CCO[C@@H](CN4CC(F)C4)C3)ccc2c(=O)n1CCn1ccc2c(ncn2C)c1=O
InChIInChI=1S/C26H30FN7O3/c1-17-29-22-11-19(33-9-10-37-20(15-33)14-31-12-18(27)13-31)3-4-21(22)25(35)34(17)8-7-32-6-5-23-24(26(32)36)28-16-30(23)2/h3-6,11,16,18,20H,7-10,12-15H2,1-2H3/t20-/m0/s1
InChIKeyINPCJXHLQXHXEA-FQEVSTJZSA-N
XLogP1.31
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
The IUPAC name of 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one (CID 177159933) is 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one is Cc1nc2cc(N3CCO[C@@H](CN4CC(F)C4)C3)ccc2c(=O)n1CCn1ccc2c(ncn2C)c1=O.
What is the InChIKey of 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
The InChIKey is INPCJXHLQXHXEA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-17-29-22-11-19(33-9-10-37-20(15-33)14-31-12-18(27)13-31)3-4-21(22)25(35)34(17)8-7-32-6-5-23-24(26(32)36)28-16-30(23)2/h3-6,11,16,18,20H,7-10,12-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one has a molecular weight of 507.57 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 177159933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).