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

C24H22F3N3O3 — CID 177352112

IUPAC3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
SMILESC[C@@H](NC(=O)C(CC12CC(C1)C2)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C24H22F3N3O3/c1-12(16-4-2-15(26)7-18(16)27)28-21(31)20(11-24-8-13(9-24)10-24)30-22(32)17-6-14(25)3-5-19(17)29-23(30)33/h2-7,12-13,20H,8-11H2,1H3,(H,28,31)(H,29,33)/t12-,13?,20?,24?/m1/s1
InChIKeyYYGPTZQCXWBLKD-VWLFFGJNSA-N
MW457.45 g/mol
LogP3.72
Rot. Bonds6

About 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

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 (PubChem CID 177352112) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
PubChem CID177352112
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
SMILESC[C@@H](NC(=O)C(CC12CC(C1)C2)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C24H22F3N3O3/c1-12(16-4-2-15(26)7-18(16)27)28-21(31)20(11-24-8-13(9-24)10-24)30-22(32)17-6-14(25)3-5-19(17)29-23(30)33/h2-7,12-13,20H,8-11H2,1H3,(H,28,31)(H,29,33)/t12-,13?,20?,24?/m1/s1
InChIKeyYYGPTZQCXWBLKD-VWLFFGJNSA-N
XLogP3.72
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)C(CC12CC(C1)C2)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is YYGPTZQCXWBLKD-VWLFFGJNSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-12(16-4-2-15(26)7-18(16)27)28-21(31)20(11-24-8-13(9-24)10-24)30-22(32)17-6-14(25)3-5-19(17)29-23(30)33/h2-7,12-13,20H,8-11H2,1H3,(H,28,31)(H,29,33)/t12-,13?,20?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.45 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 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 is sourced from PubChem (CID 177352112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).