cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate

C21H18FNO5 — CID 124866900

IUPACcis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1c1ccc(F)cc1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18FNO5/c1-11(20(25)13-4-7-18-17(8-13)23-19(24)10-27-18)28-21(26)16-9-15(16)12-2-5-14(22)6-3-12/h2-8,11,15-16H,9-10H2,1H3,(H,23,24)/t11-,15-,16-/m0/s1
InChIKeyNVTUKHNYMWNVPH-UVBJJODRSA-N
MW383.38 g/mol
LogP3.07
Rot. Bonds5

About cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate

cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 124866900) has the molecular formula C21H18FNO5 and a molecular weight of 383.38 g/mol. Its IUPAC name is cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID124866900
Molecular FormulaC21H18FNO5
Molecular Weight383.38 g/mol
Exact Mass383.12
IUPAC Namecis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1c1ccc(F)cc1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18FNO5/c1-11(20(25)13-4-7-18-17(8-13)23-19(24)10-27-18)28-21(26)16-9-15(16)12-2-5-14(22)6-3-12/h2-8,11,15-16H,9-10H2,1H3,(H,23,24)/t11-,15-,16-/m0/s1
InChIKeyNVTUKHNYMWNVPH-UVBJJODRSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 124857089
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 39967312
[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 42933616
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 116918543
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2,4,5-trimethyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 65155065
6-[(3R)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155517819

Frequently Asked Questions

What is the IUPAC name of cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 124866900) is cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@H]1c1ccc(F)cc1)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is NVTUKHNYMWNVPH-UVBJJODRSA-N. The full InChI is InChI=1S/C21H18FNO5/c1-11(20(25)13-4-7-18-17(8-13)23-19(24)10-27-18)28-21(26)16-9-15(16)12-2-5-14(22)6-3-12/h2-8,11,15-16H,9-10H2,1H3,(H,23,24)/t11-,15-,16-/m0/s1.
What are the key properties of cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124866900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).