ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate

C22H24N2O6S — CID 10765711

IUPACethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(C)c2ccccc2[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)ON12
InChIInChI=1S/C22H24N2O6S/c1-3-29-20(25)13-19-22(26)23(2)17-12-8-7-11-16(17)18-14-21(30-24(18)19)31(27,28)15-9-5-4-6-10-15/h4-12,18-19,21H,3,13-14H2,1-2H3/t18-,19+,21+/m0/s1
InChIKeyASNHGSSCYIZRRU-QKNQBKEWSA-N
MW444.51 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate

ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate (PubChem CID 10765711) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate
PubChem CID10765711
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Nameethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(C)c2ccccc2[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)ON12
InChIInChI=1S/C22H24N2O6S/c1-3-29-20(25)13-19-22(26)23(2)17-12-8-7-11-16(17)18-14-21(30-24(18)19)31(27,28)15-9-5-4-6-10-15/h4-12,18-19,21H,3,13-14H2,1-2H3/t18-,19+,21+/m0/s1
InChIKeyASNHGSSCYIZRRU-QKNQBKEWSA-N
XLogP2.46
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate?
The IUPAC name of ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate (CID 10765711) is ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate is CCOC(=O)C[C@@H]1C(=O)N(C)c2ccccc2[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)ON12.
What is the InChIKey of ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate?
The InChIKey is ASNHGSSCYIZRRU-QKNQBKEWSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-29-20(25)13-19-22(26)23(2)17-12-8-7-11-16(17)18-14-21(30-24(18)19)31(27,28)15-9-5-4-6-10-15/h4-12,18-19,21H,3,13-14H2,1-2H3/t18-,19+,21+/m0/s1.
What are the key properties of ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate?
ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 444.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,5R,11bS)-2-(benzenesulfonyl)-7-methyl-6-oxo-1,2,5,11b-tetrahydro-[1,2]oxazolo[2,3-d][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 10765711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).