(3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C24H28N2O3 — CID 71760783

IUPAC(3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@@H]1C(=O)N[C@H](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/C24H28N2O3/c1-17-11-7-9-15-21(19-12-5-4-6-13-19)25-23(27)18(2)26(3)24(28)20-14-8-10-16-22(20)29-17/h4-10,12-14,16-18,21H,11,15H2,1-3H3,(H,25,27)/b9-7-/t17-,18+,21-/m0/s1
InChIKeyAFJZYKXXKFYJLB-SQDCNGGBSA-N
MW392.50 g/mol
LogP4.12
Rot. Bonds1

About (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71760783) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71760783
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@@H]1C(=O)N[C@H](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/C24H28N2O3/c1-17-11-7-9-15-21(19-12-5-4-6-13-19)25-23(27)18(2)26(3)24(28)20-14-8-10-16-22(20)29-17/h4-10,12-14,16-18,21H,11,15H2,1-3H3,(H,25,27)/b9-7-/t17-,18+,21-/m0/s1
InChIKeyAFJZYKXXKFYJLB-SQDCNGGBSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71760783) is (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.
What is the SMILES notation for (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is C[C@@H]1C(=O)N[C@H](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C.
What is the InChIKey of (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is AFJZYKXXKFYJLB-SQDCNGGBSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17-11-7-9-15-21(19-12-5-4-6-13-19)25-23(27)18(2)26(3)24(28)20-14-8-10-16-22(20)29-17/h4-10,12-14,16-18,21H,11,15H2,1-3H3,(H,25,27)/b9-7-/t17-,18+,21-/m0/s1.
What are the key properties of (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 392.50 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z,8S,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71760783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).