11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C16H16N6O2 — CID 145224666

IUPAC11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCC1CNC(=O)c2cnn3ccc(nc23)NCc2ncccc2O1
InChIInChI=1S/C16H16N6O2/c1-10-7-19-16(23)11-8-20-22-6-4-14(21-15(11)22)18-9-12-13(24-10)3-2-5-17-12/h2-6,8,10H,7,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyZIPMYUYCVPOXFV-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.25
Rot. Bonds

About 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 145224666) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID145224666
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCC1CNC(=O)c2cnn3ccc(nc23)NCc2ncccc2O1
InChIInChI=1S/C16H16N6O2/c1-10-7-19-16(23)11-8-20-22-6-4-14(21-15(11)22)18-9-12-13(24-10)3-2-5-17-12/h2-6,8,10H,7,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyZIPMYUYCVPOXFV-UHFFFAOYSA-N
XLogP1.25
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 145224666) is 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is CC1CNC(=O)c2cnn3ccc(nc23)NCc2ncccc2O1.
What is the InChIKey of 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is ZIPMYUYCVPOXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-10-7-19-16(23)11-8-20-22-6-4-14(21-15(11)22)18-9-12-13(24-10)3-2-5-17-12/h2-6,8,10H,7,9H2,1H3,(H,18,21)(H,19,23).
What are the key properties of 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 324.34 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 145224666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).