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

C24H27ClN2O3 — CID 71760819

IUPAC(3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@@H]1C/C=C/C[C@@H](c2cccc(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1
InChIInChI=1S/C24H27ClN2O3/c1-16-9-4-6-13-21(18-10-8-11-19(25)15-18)26-23(28)17(2)27(3)24(29)20-12-5-7-14-22(20)30-16/h4-8,10-12,14-17,21H,9,13H2,1-3H3,(H,26,28)/b6-4+/t16-,17-,21+/m1/s1
InChIKeyPYMAUDDQBOVGEE-RPQIARBLSA-N
MW426.94 g/mol
LogP4.78
Rot. Bonds1

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

(3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71760819) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71760819
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name(3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@@H]1C/C=C/C[C@@H](c2cccc(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1
InChIInChI=1S/C24H27ClN2O3/c1-16-9-4-6-13-21(18-10-8-11-19(25)15-18)26-23(28)17(2)27(3)24(29)20-12-5-7-14-22(20)30-16/h4-8,10-12,14-17,21H,9,13H2,1-3H3,(H,26,28)/b6-4+/t16-,17-,21+/m1/s1
InChIKeyPYMAUDDQBOVGEE-RPQIARBLSA-N
XLogP4.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-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 (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71760819) is (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.
What is the SMILES notation for (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is C[C@@H]1C/C=C/C[C@@H](c2cccc(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1.
What is the InChIKey of (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is PYMAUDDQBOVGEE-RPQIARBLSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-16-9-4-6-13-21(18-10-8-11-19(25)15-18)26-23(28)17(2)27(3)24(29)20-12-5-7-14-22(20)30-16/h4-8,10-12,14-17,21H,9,13H2,1-3H3,(H,26,28)/b6-4+/t16-,17-,21+/m1/s1.
What are the key properties of (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 426.94 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E,8S,11R)-8-(3-chlorophenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71760819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).