(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one

C21H24N2O4 — CID 22857227

IUPAC(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one
SMILESO=C1N[C@@H](Cc2ccccc2)[C@@H]2OCOCO[C@@H]2[C@H](Cc2ccccc2)N1
InChIInChI=1S/C21H24N2O4/c24-21-22-17(11-15-7-3-1-4-8-15)19-20(27-14-25-13-26-19)18(23-21)12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H2,22,23,24)/t17-,18-,19-,20+/m0/s1
InChIKeyPXSTYGRRXAYPEZ-LWYYNNOASA-N
MW368.43 g/mol
LogP2.24
Rot. Bonds4

About (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one

(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one (PubChem CID 22857227) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one.

Molecular Properties

Compound Name(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one
PubChem CID22857227
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one
SMILESO=C1N[C@@H](Cc2ccccc2)[C@@H]2OCOCO[C@@H]2[C@H](Cc2ccccc2)N1
InChIInChI=1S/C21H24N2O4/c24-21-22-17(11-15-7-3-1-4-8-15)19-20(27-14-25-13-26-19)18(23-21)12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H2,22,23,24)/t17-,18-,19-,20+/m0/s1
InChIKeyPXSTYGRRXAYPEZ-LWYYNNOASA-N
XLogP2.24
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 100984884
(3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 100984890
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981
(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939
(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10810758
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131827
(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
CID 22089000
3-benzyl-1,4-oxazepan-2-ol
CID 173091475
4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one
CID 22088999
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
(4R,6R)-5-hydroxy-4,6-bis(2-phenylethyl)-1,3-diazinan-2-one
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2-benzylpiperidin-3-ol;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one?
The IUPAC name of (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one (CID 22857227) is (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one.
What is the SMILES notation for (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one?
The canonical SMILES for (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one is O=C1N[C@@H](Cc2ccccc2)[C@@H]2OCOCO[C@@H]2[C@H](Cc2ccccc2)N1.
What is the InChIKey of (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one?
The InChIKey is PXSTYGRRXAYPEZ-LWYYNNOASA-N. The full InChI is InChI=1S/C21H24N2O4/c24-21-22-17(11-15-7-3-1-4-8-15)19-20(27-14-25-13-26-19)18(23-21)12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H2,22,23,24)/t17-,18-,19-,20+/m0/s1.
What are the key properties of (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one?
(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one has a molecular weight of 368.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one is sourced from PubChem (CID 22857227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).