(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C18H18N2O4 — CID 70368636

IUPAC(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2[C@@H](Cc2ccccc2)[C@@H]2OCCCN12
InChIInChI=1S/C18H18N2O4/c21-14-7-9-19-13(11-12-5-2-1-3-6-12)18-20(8-4-10-24-18)17(23)15(19)16(14)22/h1-3,5-7,9,13,18,22H,4,8,10-11H2/t13-,18-/m0/s1
InChIKeyTZKTVKQKVRHYAZ-UGSOOPFHSA-N
MW326.35 g/mol
LogP1.54
Rot. Bonds2

About (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 70368636) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID70368636
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2[C@@H](Cc2ccccc2)[C@@H]2OCCCN12
InChIInChI=1S/C18H18N2O4/c21-14-7-9-19-13(11-12-5-2-1-3-6-12)18-20(8-4-10-24-18)17(23)15(19)16(14)22/h1-3,5-7,9,13,18,22H,4,8,10-11H2/t13-,18-/m0/s1
InChIKeyTZKTVKQKVRHYAZ-UGSOOPFHSA-N
XLogP1.54
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
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(2S,7R,10R)-N-[(4-fluorophenyl)methyl]-16-hydroxy-15,18-dioxo-9-oxa-1,12-diazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
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(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 58373224

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 70368636) is (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2[C@@H](Cc2ccccc2)[C@@H]2OCCCN12.
What is the InChIKey of (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is TZKTVKQKVRHYAZ-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-14-7-9-19-13(11-12-5-2-1-3-6-12)18-20(8-4-10-24-18)17(23)15(19)16(14)22/h1-3,5-7,9,13,18,22H,4,8,10-11H2/t13-,18-/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 326.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 70368636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).