7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one

C33H39FN6O4 — CID 177158771

IUPAC7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one
SMILESCN1Cc2cc(CCn3c(CCN4CCCC4=O)nc4cc(N5CCO[C@H](CN6CC(F)C6)C5)ccc4c3=O)ccc2C1=O
InChIInChI=1S/C33H39FN6O4/c1-36-17-23-15-22(4-6-27(23)32(36)42)8-12-40-30(9-11-38-10-2-3-31(38)41)35-29-16-25(5-7-28(29)33(40)43)39-13-14-44-26(21-39)20-37-18-24(34)19-37/h4-7,15-16,24,26H,2-3,8-14,17-21H2,1H3/t26-/m1/s1
InChIKeyFJSGVZDCNISJJS-AREMUKBSSA-N
MW602.71 g/mol
LogP2.25
Rot. Bonds9

About 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one

7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one (PubChem CID 177158771) has the molecular formula C33H39FN6O4 and a molecular weight of 602.71 g/mol. Its IUPAC name is 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one
PubChem CID177158771
Molecular FormulaC33H39FN6O4
Molecular Weight602.71 g/mol
Exact Mass602.30
IUPAC Name7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one
SMILESCN1Cc2cc(CCn3c(CCN4CCCC4=O)nc4cc(N5CCO[C@H](CN6CC(F)C6)C5)ccc4c3=O)ccc2C1=O
InChIInChI=1S/C33H39FN6O4/c1-36-17-23-15-22(4-6-27(23)32(36)42)8-12-40-30(9-11-38-10-2-3-31(38)41)35-29-16-25(5-7-28(29)33(40)43)39-13-14-44-26(21-39)20-37-18-24(34)19-37/h4-7,15-16,24,26H,2-3,8-14,17-21H2,1H3/t26-/m1/s1
InChIKeyFJSGVZDCNISJJS-AREMUKBSSA-N
XLogP2.25
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one?
The IUPAC name of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one (CID 177158771) is 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one is CN1Cc2cc(CCn3c(CCN4CCCC4=O)nc4cc(N5CCO[C@H](CN6CC(F)C6)C5)ccc4c3=O)ccc2C1=O.
What is the InChIKey of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one?
The InChIKey is FJSGVZDCNISJJS-AREMUKBSSA-N. The full InChI is InChI=1S/C33H39FN6O4/c1-36-17-23-15-22(4-6-27(23)32(36)42)8-12-40-30(9-11-38-10-2-3-31(38)41)35-29-16-25(5-7-28(29)33(40)43)39-13-14-44-26(21-39)20-37-18-24(34)19-37/h4-7,15-16,24,26H,2-3,8-14,17-21H2,1H3/t26-/m1/s1.
What are the key properties of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one?
7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one has a molecular weight of 602.71 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 177158771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).