(2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide

C24H19F4N3O3 — CID 177350045

IUPAC(2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide
SMILESC[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1Cc2c(ccc(F)c2F)OC1=O)c1ncc(F)cc1F
InChIInChI=1S/C24H19F4N3O3/c1-13(22-18(27)10-15(25)11-29-22)30-23(32)19(9-14-5-3-2-4-6-14)31-12-16-20(34-24(31)33)8-7-17(26)21(16)28/h2-8,10-11,13,19H,9,12H2,1H3,(H,30,32)/t13-,19-/m1/s1
InChIKeyXPLUFLPLCQKEMT-BFUOFWGJSA-N
MW473.43 g/mol
LogP4.44
Rot. Bonds6

About (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide

(2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide (PubChem CID 177350045) has the molecular formula C24H19F4N3O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide
PubChem CID177350045
Molecular FormulaC24H19F4N3O3
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name(2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide
SMILESC[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1Cc2c(ccc(F)c2F)OC1=O)c1ncc(F)cc1F
InChIInChI=1S/C24H19F4N3O3/c1-13(22-18(27)10-15(25)11-29-22)30-23(32)19(9-14-5-3-2-4-6-14)31-12-16-20(34-24(31)33)8-7-17(26)21(16)28/h2-8,10-11,13,19H,9,12H2,1H3,(H,30,32)/t13-,19-/m1/s1
InChIKeyXPLUFLPLCQKEMT-BFUOFWGJSA-N
XLogP4.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(4-fluorophenyl)-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177352077
(2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
CID 177351836
(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide
CID 177350108
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide
CID 171496953
2-amino-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(3,3-dimethylcyclobutyl)acetamide
CID 177351576
N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxamide
CID 46918086
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351915
N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 171496897
(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide
CID 177351749
(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide
CID 177351428
(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide
CID 177351029
(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(4-methoxy-2-oxo-1H-1,5-naphthyridin-3-yl)-3-(4-methoxyphenyl)propanamide
CID 177350625

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide (CID 177350045) is (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide is C[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1Cc2c(ccc(F)c2F)OC1=O)c1ncc(F)cc1F.
What is the InChIKey of (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide?
The InChIKey is XPLUFLPLCQKEMT-BFUOFWGJSA-N. The full InChI is InChI=1S/C24H19F4N3O3/c1-13(22-18(27)10-15(25)11-29-22)30-23(32)19(9-14-5-3-2-4-6-14)31-12-16-20(34-24(31)33)8-7-17(26)21(16)28/h2-8,10-11,13,19H,9,12H2,1H3,(H,30,32)/t13-,19-/m1/s1.
What are the key properties of (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide?
(2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide has a molecular weight of 473.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5,6-difluoro-2-oxo-4H-1,3-benzoxazin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 177350045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).