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

C21H18ClNO5 — CID 124857089

IUPACcis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18ClNO5/c1-11(20(25)13-5-6-18-17(8-13)23-19(24)10-27-18)28-21(26)16-9-15(16)12-3-2-4-14(22)7-12/h2-8,11,15-16H,9-10H2,1H3,(H,23,24)/t11-,15-,16-/m0/s1
InChIKeyYUVZEWPXPKQDLE-UVBJJODRSA-N
MW399.83 g/mol
LogP3.59
Rot. Bonds5

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

cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 124857089) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 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-(3-chlorophenyl)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-(3-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID124857089
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Namecis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18ClNO5/c1-11(20(25)13-5-6-18-17(8-13)23-19(24)10-27-18)28-21(26)16-9-15(16)12-3-2-4-14(22)7-12/h2-8,11,15-16H,9-10H2,1H3,(H,23,24)/t11-,15-,16-/m0/s1
InChIKeyYUVZEWPXPKQDLE-UVBJJODRSA-N
XLogP3.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.59
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-(3-chlorophenyl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-chlorophenyl)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-(3-chlorophenyl)cyclopropane-1-carboxylate (CID 124857089) is cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)cyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1)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-(3-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is YUVZEWPXPKQDLE-UVBJJODRSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-11(20(25)13-5-6-18-17(8-13)23-19(24)10-27-18)28-21(26)16-9-15(16)12-3-2-4-14(22)7-12/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-(3-chlorophenyl)cyclopropane-1-carboxylate?
cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.59, 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-(3-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124857089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).