(3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone

C22H28N2O6 — CID 16758339

IUPAC(3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone
SMILESC[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C22H28N2O6/c1-14-12-30-22(28)18-9-6-10-24(18)20(26)15(2)13-29-21(27)17(23-19(14)25)11-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-18H,6,9-13H2,1-2H3,(H,23,25)/t14-,15-,17-,18+/m0/s1
InChIKeyKOGICAUICXLLQT-UOVPBQLFSA-N
MW416.47 g/mol
LogP1.08
Rot. Bonds2

About (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone

(3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone (PubChem CID 16758339) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone.

Molecular Properties

Compound Name(3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone
PubChem CID16758339
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone
SMILESC[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C22H28N2O6/c1-14-12-30-22(28)18-9-6-10-24(18)20(26)15(2)13-29-21(27)17(23-19(14)25)11-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-18H,6,9-13H2,1-2H3,(H,23,25)/t14-,15-,17-,18+/m0/s1
InChIKeyKOGICAUICXLLQT-UOVPBQLFSA-N
XLogP1.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone?
The IUPAC name of (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone (CID 16758339) is (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone.
What is the SMILES notation for (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone?
The canonical SMILES for (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone is C[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone?
The InChIKey is KOGICAUICXLLQT-UOVPBQLFSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-14-12-30-22(28)18-9-6-10-24(18)20(26)15(2)13-29-21(27)17(23-19(14)25)11-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-18H,6,9-13H2,1-2H3,(H,23,25)/t14-,15-,17-,18+/m0/s1.
What are the key properties of (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone?
(3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone has a molecular weight of 416.47 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10S,14R)-7-benzyl-3,10-dimethyl-5,12-dioxa-1,8-diazabicyclo[12.3.0]heptadecane-2,6,9,13-tetrone is sourced from PubChem (CID 16758339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).