(4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione

C22H30N2O5 — CID 166415788

IUPAC(4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione
SMILESCOCCN1CCNC(=O)C2(C/C=C\COc3ccccc3C1=O)CCOCC2
InChIInChI=1S/C22H30N2O5/c1-27-17-13-24-12-11-23-21(26)22(9-15-28-16-10-22)8-4-5-14-29-19-7-3-2-6-18(19)20(24)25/h2-7H,8-17H2,1H3,(H,23,26)/b5-4-
InChIKeyFLFJVBZLVYYITI-PLNGDYQASA-N
MW402.49 g/mol
LogP2.03
Rot. Bonds3

About (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione

(4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione (PubChem CID 166415788) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione.

Molecular Properties

Compound Name(4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione
PubChem CID166415788
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione
SMILESCOCCN1CCNC(=O)C2(C/C=C\COc3ccccc3C1=O)CCOCC2
InChIInChI=1S/C22H30N2O5/c1-27-17-13-24-12-11-23-21(26)22(9-15-28-16-10-22)8-4-5-14-29-19-7-3-2-6-18(19)20(24)25/h2-7H,8-17H2,1H3,(H,23,26)/b5-4-
InChIKeyFLFJVBZLVYYITI-PLNGDYQASA-N
XLogP2.03
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione?
The IUPAC name of (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione (CID 166415788) is (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione.
What is the SMILES notation for (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione?
The canonical SMILES for (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione is COCCN1CCNC(=O)C2(C/C=C\COc3ccccc3C1=O)CCOCC2.
What is the InChIKey of (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione?
The InChIKey is FLFJVBZLVYYITI-PLNGDYQASA-N. The full InChI is InChI=1S/C22H30N2O5/c1-27-17-13-24-12-11-23-21(26)22(9-15-28-16-10-22)8-4-5-14-29-19-7-3-2-6-18(19)20(24)25/h2-7H,8-17H2,1H3,(H,23,26)/b5-4-.
What are the key properties of (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione?
(4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione has a molecular weight of 402.49 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione is sourced from PubChem (CID 166415788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).