[(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

C21H18ClNO7 — CID 39967312

IUPAC[(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
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18ClNO7/c1-11(19(25)12-3-4-16-15(8-12)23-18(24)10-29-16)30-21(26)13-7-14(22)20-17(9-13)27-5-2-6-28-20/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyMOAJPIHKTNZQRY-NSHDSACASA-N
MW431.83 g/mol
LogP3.26
Rot. Bonds4

About [(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

[(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 (PubChem CID 39967312) has the molecular formula C21H18ClNO7 and a molecular weight of 431.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID39967312
Molecular FormulaC21H18ClNO7
Molecular Weight431.83 g/mol
Exact Mass431.08
IUPAC Name[(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
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18ClNO7/c1-11(19(25)12-3-4-16-15(8-12)23-18(24)10-29-16)30-21(26)13-7-14(22)20-17(9-13)27-5-2-6-28-20/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyMOAJPIHKTNZQRY-NSHDSACASA-N
XLogP3.26
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 42922290
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
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
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877
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
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 98700469
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [(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?
The InChIKey is MOAJPIHKTNZQRY-NSHDSACASA-N. The full InChI is InChI=1S/C21H18ClNO7/c1-11(19(25)12-3-4-16-15(8-12)23-18(24)10-29-16)30-21(26)13-7-14(22)20-17(9-13)27-5-2-6-28-20/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 431.83 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 39967312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).