(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide

C23H22F3N3O3 — CID 177351657

IUPAC(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
SMILESC[C@H](NC(=O)[C@H](CC1CCC1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C23H22F3N3O3/c1-12(16-7-5-15(25)11-18(16)26)27-21(30)20(9-13-3-2-4-13)29-22(31)17-10-14(24)6-8-19(17)28-23(29)32/h5-8,10-13,20H,2-4,9H2,1H3,(H,27,30)(H,28,32)/t12-,20-/m0/s1
InChIKeyCRXACAJXDHITQC-YUNKPMOVSA-N
MW445.44 g/mol
LogP3.72
Rot. Bonds6

About (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide

(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide (PubChem CID 177351657) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
PubChem CID177351657
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
SMILESC[C@H](NC(=O)[C@H](CC1CCC1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C23H22F3N3O3/c1-12(16-7-5-15(25)11-18(16)26)27-21(30)20(9-13-3-2-4-13)29-22(31)17-10-14(24)6-8-19(17)28-23(29)32/h5-8,10-13,20H,2-4,9H2,1H3,(H,27,30)(H,28,32)/t12-,20-/m0/s1
InChIKeyCRXACAJXDHITQC-YUNKPMOVSA-N
XLogP3.72
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177352112
(2R)-2-cyclohexyl-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351823
(2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351909
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351739
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide
CID 177351831
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(8-methyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)propanamide
CID 177351665
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
CID 177351572
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
CID 177352009
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide
CID 177352087
(2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)acetamide
CID 177351734
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-1-yl]acetamide
CID 177352188
(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71295772

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?
The IUPAC name of (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide (CID 177351657) is (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide is C[C@H](NC(=O)[C@H](CC1CCC1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F.
What is the InChIKey of (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?
The InChIKey is CRXACAJXDHITQC-YUNKPMOVSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-12(16-7-5-15(25)11-18(16)26)27-21(30)20(9-13-3-2-4-13)29-22(31)17-10-14(24)6-8-19(17)28-23(29)32/h5-8,10-13,20H,2-4,9H2,1H3,(H,27,30)(H,28,32)/t12-,20-/m0/s1.
What are the key properties of (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?
(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide has a molecular weight of 445.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 177351657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).