N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen

C25H30F3N3O4 — CID 177351832

IUPACN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen
SMILESC[C@@H](NC(=O)CC12CCC(CC1)OC2)c1ccc(F)cc1F.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1.[H][H].[H][H]
InChIInChI=1S/C17H21F2NO2.C8H5FN2O2.2H2/c1-11(14-3-2-12(18)8-15(14)19)20-16(21)9-17-6-4-13(5-7-17)22-10-17;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6;;/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,20,21);1-3H,(H2,10,11,12,13);2*1H/t11-,13?,17?;;;/m1.../s1
InChIKeyRFSBHMFLRIIUOO-ZWXLBIFMSA-N
MW493.53 g/mol
LogP4.34
Rot. Bonds4

About N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen (PubChem CID 177351832) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen
PubChem CID177351832
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen
SMILESC[C@@H](NC(=O)CC12CCC(CC1)OC2)c1ccc(F)cc1F.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1.[H][H].[H][H]
InChIInChI=1S/C17H21F2NO2.C8H5FN2O2.2H2/c1-11(14-3-2-12(18)8-15(14)19)20-16(21)9-17-6-4-13(5-7-17)22-10-17;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6;;/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,20,21);1-3H,(H2,10,11,12,13);2*1H/t11-,13?,17?;;;/m1.../s1
InChIKeyRFSBHMFLRIIUOO-ZWXLBIFMSA-N
XLogP4.34
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide
CID 177351833
N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione
CID 177352131
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione
CID 177351786
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-1-yl)acetamide
CID 177351972
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351610
2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide
CID 9221124
(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
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
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
(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
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetamide
CID 98469126

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen (CID 177351832) is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen is C[C@@H](NC(=O)CC12CCC(CC1)OC2)c1ccc(F)cc1F.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1.[H][H].[H][H].
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen?
The InChIKey is RFSBHMFLRIIUOO-ZWXLBIFMSA-N. The full InChI is InChI=1S/C17H21F2NO2.C8H5FN2O2.2H2/c1-11(14-3-2-12(18)8-15(14)19)20-16(21)9-17-6-4-13(5-7-17)22-10-17;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6;;/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,20,21);1-3H,(H2,10,11,12,13);2*1H/t11-,13?,17?;;;/m1.../s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen?
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen has a molecular weight of 493.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen is sourced from PubChem (CID 177351832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).