(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione

C21H28N2O3 — CID 166410321

IUPAC(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione
SMILESC[C@H]1CNC(=O)C2(C/C=C\COc3ccccc3C(=O)N1)CCCCC2
InChIInChI=1S/C21H28N2O3/c1-16-15-22-20(25)21(11-5-2-6-12-21)13-7-8-14-26-18-10-4-3-9-17(18)19(24)23-16/h3-4,7-10,16H,2,5-6,11-15H2,1H3,(H,22,25)(H,23,24)/b8-7-/t16-/m0/s1
InChIKeyCLCOKWSWHVKDIR-PTZVLDCSSA-N
MW356.47 g/mol
LogP3.21
Rot. Bonds

About (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione

(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione (PubChem CID 166410321) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione.

Molecular Properties

Compound Name(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione
PubChem CID166410321
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione
SMILESC[C@H]1CNC(=O)C2(C/C=C\COc3ccccc3C(=O)N1)CCCCC2
InChIInChI=1S/C21H28N2O3/c1-16-15-22-20(25)21(11-5-2-6-12-21)13-7-8-14-26-18-10-4-3-9-17(18)19(24)23-16/h3-4,7-10,16H,2,5-6,11-15H2,1H3,(H,22,25)(H,23,24)/b8-7-/t16-/m0/s1
InChIKeyCLCOKWSWHVKDIR-PTZVLDCSSA-N
XLogP3.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione?
The IUPAC name of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione (CID 166410321) is (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione.
What is the SMILES notation for (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione?
The canonical SMILES for (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione is C[C@H]1CNC(=O)C2(C/C=C\COc3ccccc3C(=O)N1)CCCCC2.
What is the InChIKey of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione?
The InChIKey is CLCOKWSWHVKDIR-PTZVLDCSSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16-15-22-20(25)21(11-5-2-6-12-21)13-7-8-14-26-18-10-4-3-9-17(18)19(24)23-16/h3-4,7-10,16H,2,5-6,11-15H2,1H3,(H,22,25)(H,23,24)/b8-7-/t16-/m0/s1.
What are the key properties of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione?
(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione has a molecular weight of 356.47 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione is sourced from PubChem (CID 166410321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).