10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione

C21H18N2O3 — CID 11336931

IUPAC10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione
SMILESCC1(C)CCC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1
InChIInChI=1S/C21H18N2O3/c1-21(2)12-11-17(24)19-18(22-15-9-5-6-10-16(15)23-19)13-7-3-4-8-14(13)20(25)26-21/h3-10H,11-12H2,1-2H3
InChIKeyVMUQGTRWVQYHIN-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.21
Rot. Bonds

About 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione

10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione (PubChem CID 11336931) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione.

Molecular Properties

Compound Name10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione
PubChem CID11336931
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione
SMILESCC1(C)CCC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1
InChIInChI=1S/C21H18N2O3/c1-21(2)12-11-17(24)19-18(22-15-9-5-6-10-16(15)23-19)13-7-3-4-8-14(13)20(25)26-21/h3-10H,11-12H2,1-2H3
InChIKeyVMUQGTRWVQYHIN-UHFFFAOYSA-N
XLogP4.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione?
The IUPAC name of 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione (CID 11336931) is 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione.
What is the SMILES notation for 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione?
The canonical SMILES for 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione is CC1(C)CCC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1.
What is the InChIKey of 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione?
The InChIKey is VMUQGTRWVQYHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-21(2)12-11-17(24)19-18(22-15-9-5-6-10-16(15)23-19)13-7-3-4-8-14(13)20(25)26-21/h3-10H,11-12H2,1-2H3.
What are the key properties of 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione?
10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione has a molecular weight of 346.39 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-9-oxa-15,22-diazatetracyclo[12.8.0.02,7.016,21]docosa-1(22),2,4,6,14,16,18,20-octaene-8,13-dione is sourced from PubChem (CID 11336931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).