2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate

C21H20ClFN2O4 — CID 21409990

IUPAC2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H20ClFN2O4/c1-14(26)28-10-9-25-19-7-6-15(22)12-17(19)21(16-4-2-3-5-18(16)23)24(8-11-29-21)13-20(25)27/h2-7,12H,8-11,13H2,1H3
InChIKeyVJVBXQNYJOODLB-UHFFFAOYSA-N
MW418.85 g/mol
LogP2.92
Rot. Bonds4

About 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate

2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate (PubChem CID 21409990) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate.

Molecular Properties

Compound Name2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate
PubChem CID21409990
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H20ClFN2O4/c1-14(26)28-10-9-25-19-7-6-15(22)12-17(19)21(16-4-2-3-5-18(16)23)24(8-11-29-21)13-20(25)27/h2-7,12H,8-11,13H2,1H3
InChIKeyVJVBXQNYJOODLB-UHFFFAOYSA-N
XLogP2.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate?
The IUPAC name of 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate (CID 21409990) is 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate.
What is the SMILES notation for 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate?
The canonical SMILES for 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate is CC(=O)OCCN1C(=O)CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate?
The InChIKey is VJVBXQNYJOODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-14(26)28-10-9-25-19-7-6-15(22)12-17(19)21(16-4-2-3-5-18(16)23)24(8-11-29-21)13-20(25)27/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate?
2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate has a molecular weight of 418.85 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-chloro-11b-(2-fluorophenyl)-6-oxo-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-7-yl]ethyl acetate is sourced from PubChem (CID 21409990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).