(1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione

C18H22N2O5 — CID 118880000

IUPAC(1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione
SMILESC[C@@H]1C[C@@H]2OC(=O)N[C@H]2CCC(=O)NC(c2ccccc2)COC1=O
InChIInChI=1S/C18H22N2O5/c1-11-9-15-13(20-18(23)25-15)7-8-16(21)19-14(10-24-17(11)22)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,21)(H,20,23)/t11-,13+,14?,15+/m1/s1
InChIKeyFBZJOGJKLZDQCW-HUSAMNQRSA-N
MW346.38 g/mol
LogP1.68
Rot. Bonds1

About (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione

(1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione (PubChem CID 118880000) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione.

Molecular Properties

Compound Name(1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione
PubChem CID118880000
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione
SMILESC[C@@H]1C[C@@H]2OC(=O)N[C@H]2CCC(=O)NC(c2ccccc2)COC1=O
InChIInChI=1S/C18H22N2O5/c1-11-9-15-13(20-18(23)25-15)7-8-16(21)19-14(10-24-17(11)22)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,21)(H,20,23)/t11-,13+,14?,15+/m1/s1
InChIKeyFBZJOGJKLZDQCW-HUSAMNQRSA-N
XLogP1.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione?
The IUPAC name of (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione (CID 118880000) is (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione.
What is the SMILES notation for (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione?
The canonical SMILES for (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione is C[C@@H]1C[C@@H]2OC(=O)N[C@H]2CCC(=O)NC(c2ccccc2)COC1=O.
What is the InChIKey of (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione?
The InChIKey is FBZJOGJKLZDQCW-HUSAMNQRSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-9-15-13(20-18(23)25-15)7-8-16(21)19-14(10-24-17(11)22)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,21)(H,20,23)/t11-,13+,14?,15+/m1/s1.
What are the key properties of (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione?
(1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione has a molecular weight of 346.38 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12S)-3-methyl-7-phenyl-5,15-dioxa-8,13-diazabicyclo[10.3.0]pentadecane-4,9,14-trione is sourced from PubChem (CID 118880000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).