(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate

C21H24N2O4 — CID 22089000

IUPAC(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
SMILESCC(=O)OC1C(Cc2ccccc2)NC(=O)NC(Cc2ccccc2)C1O
InChIInChI=1S/C21H24N2O4/c1-14(24)27-20-18(13-16-10-6-3-7-11-16)23-21(26)22-17(19(20)25)12-15-8-4-2-5-9-15/h2-11,17-20,25H,12-13H2,1H3,(H2,22,23,26)
InChIKeyMSLOUSLQYGANBD-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.81
Rot. Bonds5

About (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate

(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate (PubChem CID 22089000) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate.

Molecular Properties

Compound Name(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
PubChem CID22089000
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
SMILESCC(=O)OC1C(Cc2ccccc2)NC(=O)NC(Cc2ccccc2)C1O
InChIInChI=1S/C21H24N2O4/c1-14(24)27-20-18(13-16-10-6-3-7-11-16)23-21(26)22-17(19(20)25)12-15-8-4-2-5-9-15/h2-11,17-20,25H,12-13H2,1H3,(H2,22,23,26)
InChIKeyMSLOUSLQYGANBD-UHFFFAOYSA-N
XLogP1.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981
4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one
CID 22088999
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one
CID 22857227
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(4R,6R)-5-hydroxy-4,6-bis(2-phenylethyl)-1,3-diazinan-2-one
CID 101209097
(2-benzylazetidin-3-yl)methyl acetate
CID 70493150
[(3R,4S,5R)-4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl] acetate
CID 134863514
[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 176952765
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
CID 38361315

Frequently Asked Questions

What is the IUPAC name of (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate?
The IUPAC name of (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate (CID 22089000) is (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate.
What is the SMILES notation for (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate?
The canonical SMILES for (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate is CC(=O)OC1C(Cc2ccccc2)NC(=O)NC(Cc2ccccc2)C1O.
What is the InChIKey of (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate?
The InChIKey is MSLOUSLQYGANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14(24)27-20-18(13-16-10-6-3-7-11-16)23-21(26)22-17(19(20)25)12-15-8-4-2-5-9-15/h2-11,17-20,25H,12-13H2,1H3,(H2,22,23,26).
What are the key properties of (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate?
(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate has a molecular weight of 368.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate is sourced from PubChem (CID 22089000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).