7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one

C33H40FN9O3 — CID 177158895

IUPAC7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
SMILESCN1C(=O)C(C)(C)c2ncc(CCn3c(CCc4nncn4C)nc4cc(N5CCO[C@H](CN6CC(F)C6)C5)ccc4c3=O)cc21
InChIInChI=1S/C33H40FN9O3/c1-33(2)30-27(40(4)32(33)45)13-21(15-35-30)9-10-43-28(7-8-29-38-36-20-39(29)3)37-26-14-23(5-6-25(26)31(43)44)42-11-12-46-24(19-42)18-41-16-22(34)17-41/h5-6,13-15,20,22,24H,7-12,16-19H2,1-4H3/t24-/m1/s1
InChIKeyCGFFZTBDGJBDKD-XMMPIXPASA-N
MW629.74 g/mol
LogP2.06
Rot. Bonds9

About 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one

7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one (PubChem CID 177158895) has the molecular formula C33H40FN9O3 and a molecular weight of 629.74 g/mol. Its IUPAC name is 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
PubChem CID177158895
Molecular FormulaC33H40FN9O3
Molecular Weight629.74 g/mol
Exact Mass629.32
IUPAC Name7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
SMILESCN1C(=O)C(C)(C)c2ncc(CCn3c(CCc4nncn4C)nc4cc(N5CCO[C@H](CN6CC(F)C6)C5)ccc4c3=O)cc21
InChIInChI=1S/C33H40FN9O3/c1-33(2)30-27(40(4)32(33)45)13-21(15-35-30)9-10-43-28(7-8-29-38-36-20-39(29)3)37-26-14-23(5-6-25(26)31(43)44)42-11-12-46-24(19-42)18-41-16-22(34)17-41/h5-6,13-15,20,22,24H,7-12,16-19H2,1-4H3/t24-/m1/s1
InChIKeyCGFFZTBDGJBDKD-XMMPIXPASA-N
XLogP2.06
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one with MolForge

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Related Compounds

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
7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
CID 177159885
4-[2-[7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-2-methyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 177159845
7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-3-[2-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-2-[(2R)-oxetan-2-yl]quinazolin-4-one
CID 177159880
(2R)-4-(6-ethyl-3-pyridinyl)-2-[(3-fluoroazetidin-1-yl)methyl]morpholine
CID 166682724
2-cyclobutyl-7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
CID 177159927
3-[2-[6-(2-hydroxypropan-2-yl)-2-methyl-3-pyridinyl]ethyl]-7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-2-methylquinazolin-4-one
CID 177159699
6'-[2-[7-[(1R,5S)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 177158563
3-[2-(3,3-dimethyl-2-oxo-1H-indol-5-yl)ethyl]-7-morpholin-4-yl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-4-one
CID 177158468
3-[2-(2,4-dimethylphenyl)ethyl]-7-[(2R)-2-(methoxymethyl)morpholin-4-yl]quinazolin-4-one
CID 177159681
2-cyclobutyl-7-[2-(methoxymethyl)morpholin-4-yl]-3-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]quinazolin-4-one
CID 177159942
7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 146078879

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
The IUPAC name of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one (CID 177158895) is 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one is CN1C(=O)C(C)(C)c2ncc(CCn3c(CCc4nncn4C)nc4cc(N5CCO[C@H](CN6CC(F)C6)C5)ccc4c3=O)cc21.
What is the InChIKey of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
The InChIKey is CGFFZTBDGJBDKD-XMMPIXPASA-N. The full InChI is InChI=1S/C33H40FN9O3/c1-33(2)30-27(40(4)32(33)45)13-21(15-35-30)9-10-43-28(7-8-29-38-36-20-39(29)3)37-26-14-23(5-6-25(26)31(43)44)42-11-12-46-24(19-42)18-41-16-22(34)17-41/h5-6,13-15,20,22,24H,7-12,16-19H2,1-4H3/t24-/m1/s1.
What are the key properties of 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one has a molecular weight of 629.74 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 177158895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).