[(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

C27H25FN2O6 — CID 134294109

IUPAC[(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](c3ccccc3)c3ccc(F)c(C)c3)c(=O)oc12
InChIInChI=1S/C27H25FN2O6/c1-15-14-19(10-11-20(15)28)22(18-8-6-5-7-9-18)17(3)35-26(32)16(2)30-25(31)23-24(36-27(30)33)21(34-4)12-13-29-23/h5-14,16-17,22H,1-4H3/t16-,17-,22-/m0/s1
InChIKeyWAHGCYOHASQDAK-HOIFWPIMSA-N
MW492.50 g/mol
LogP4.13
Rot. Bonds7

About [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

[(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294109) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.

Molecular Properties

Compound Name[(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID134294109
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name[(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](c3ccccc3)c3ccc(F)c(C)c3)c(=O)oc12
InChIInChI=1S/C27H25FN2O6/c1-15-14-19(10-11-20(15)28)22(18-8-6-5-7-9-18)17(3)35-26(32)16(2)30-25(31)23-24(36-27(30)33)21(34-4)12-13-29-23/h5-14,16-17,22H,1-4H3/t16-,17-,22-/m0/s1
InChIKeyWAHGCYOHASQDAK-HOIFWPIMSA-N
XLogP4.13
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate with MolForge

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Related Compounds

Florylpicoxamid
CID 121463656
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 15452498
[(3S,6S,7R,8R)-8-benzyl-3-[(3,4-dimethoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 44387684
7-O-[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 1-O-phenyl heptanedioate
CID 44387678
3-[(4-Fluorophenyl)methyl]pyrido[2,3-e][1,3]oxazine-2,4-dione
CID 134137365
[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate
CID 18682035
[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate
CID 18682036
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate
CID 59653320
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl] 3-(trifluoromethyl)benzoate
CID 59653334
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,4-difluorobenzoate
CID 59653378
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-fluorobenzoate
CID 59653381
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate
CID 59653410

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The IUPAC name of [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294109) is [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.
What is the SMILES notation for [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The canonical SMILES for [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](c3ccccc3)c3ccc(F)c(C)c3)c(=O)oc12.
What is the InChIKey of [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The InChIKey is WAHGCYOHASQDAK-HOIFWPIMSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-15-14-19(10-11-20(15)28)22(18-8-6-5-7-9-18)17(3)35-26(32)16(2)30-25(31)23-24(36-27(30)33)21(34-4)12-13-29-23/h5-14,16-17,22H,1-4H3/t16-,17-,22-/m0/s1.
What are the key properties of [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
[(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 492.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(4-fluoro-3-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is sourced from PubChem (CID 134294109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).