1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione

C17H18N4O2 — CID 143745781

IUPAC1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3c[nH]c(=O)cc3-2)C1
InChIInChI=1S/C17H18N4O2/c1-21-7-17(8-21)6-19-16(23)13-10-3-2-9-5-18-12(22)4-11(9)14(10)20-15(13)17/h4-5,20H,2-3,6-8H2,1H3,(H,18,22)(H,19,23)
InChIKeyLFKDKKZUZMBHAR-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.40
Rot. Bonds

About 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione

1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione (PubChem CID 143745781) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione.

Molecular Properties

Compound Name1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione
PubChem CID143745781
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3c[nH]c(=O)cc3-2)C1
InChIInChI=1S/C17H18N4O2/c1-21-7-17(8-21)6-19-16(23)13-10-3-2-9-5-18-12(22)4-11(9)14(10)20-15(13)17/h4-5,20H,2-3,6-8H2,1H3,(H,18,22)(H,19,23)
InChIKeyLFKDKKZUZMBHAR-UHFFFAOYSA-N
XLogP0.40
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione?
The IUPAC name of 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione (CID 143745781) is 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione.
What is the SMILES notation for 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione?
The canonical SMILES for 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione is CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3c[nH]c(=O)cc3-2)C1.
What is the InChIKey of 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione?
The InChIKey is LFKDKKZUZMBHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-21-7-17(8-21)6-19-16(23)13-10-3-2-9-5-18-12(22)4-11(9)14(10)20-15(13)17/h4-5,20H,2-3,6-8H2,1H3,(H,18,22)(H,19,23).
What are the key properties of 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione?
1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione has a molecular weight of 310.36 g/mol, XLogP of 0.40, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione is sourced from PubChem (CID 143745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).