propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate

C16H16ClFN2O5 — CID 110192760

IUPACpropan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(N2C(=O)[C@H]3[C@H](C)OCN3C2=O)c(F)cc1Cl
InChIInChI=1S/C16H16ClFN2O5/c1-7(2)25-15(22)9-4-12(11(18)5-10(9)17)20-14(21)13-8(3)24-6-19(13)16(20)23/h4-5,7-8,13H,6H2,1-3H3/t8-,13+/m0/s1
InChIKeyJLDGRKHNAIVJTN-ISVAXAHUSA-N
MW370.76 g/mol
LogP2.56
Rot. Bonds3

About propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate

propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate (PubChem CID 110192760) has the molecular formula C16H16ClFN2O5 and a molecular weight of 370.76 g/mol. Its IUPAC name is propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate
PubChem CID110192760
Molecular FormulaC16H16ClFN2O5
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Namepropan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(N2C(=O)[C@H]3[C@H](C)OCN3C2=O)c(F)cc1Cl
InChIInChI=1S/C16H16ClFN2O5/c1-7(2)25-15(22)9-4-12(11(18)5-10(9)17)20-14(21)13-8(3)24-6-19(13)16(20)23/h4-5,7-8,13H,6H2,1-3H3/t8-,13+/m0/s1
InChIKeyJLDGRKHNAIVJTN-ISVAXAHUSA-N
XLogP2.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate with MolForge

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Related Compounds

propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate
CID 23050733
propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride
CID 110192874
2-(4-chloro-2-fluoro-5-methoxyphenyl)-6,8-dimethyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione
CID 14255156
(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 175599431
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270698
propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate
CID 21270733
propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
CID 21270779
propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270725
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270796
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
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CID 74015619

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate?
The IUPAC name of propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate (CID 110192760) is propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate is CC(C)OC(=O)c1cc(N2C(=O)[C@H]3[C@H](C)OCN3C2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate?
The InChIKey is JLDGRKHNAIVJTN-ISVAXAHUSA-N. The full InChI is InChI=1S/C16H16ClFN2O5/c1-7(2)25-15(22)9-4-12(11(18)5-10(9)17)20-14(21)13-8(3)24-6-19(13)16(20)23/h4-5,7-8,13H,6H2,1-3H3/t8-,13+/m0/s1.
What are the key properties of propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate?
propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate has a molecular weight of 370.76 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 110192760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).