6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one

C20H21N3O — CID 175894202

IUPAC6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one
SMILESO=C1CCCCCCn2ccc3ccc(cc32)-c2cccnc2N1
InChIInChI=1S/C20H21N3O/c24-19-7-3-1-2-4-12-23-13-10-15-8-9-16(14-18(15)23)17-6-5-11-21-20(17)22-19/h5-6,8-11,13-14H,1-4,7,12H2,(H,21,22,24)
InChIKeyQJENOBKZTADYDX-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.61
Rot. Bonds

About 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one

6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one (PubChem CID 175894202) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one.

Molecular Properties

Compound Name6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one
PubChem CID175894202
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one
SMILESO=C1CCCCCCn2ccc3ccc(cc32)-c2cccnc2N1
InChIInChI=1S/C20H21N3O/c24-19-7-3-1-2-4-12-23-13-10-15-8-9-16(14-18(15)23)17-6-5-11-21-20(17)22-19/h5-6,8-11,13-14H,1-4,7,12H2,(H,21,22,24)
InChIKeyQJENOBKZTADYDX-UHFFFAOYSA-N
XLogP4.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one?
The IUPAC name of 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one (CID 175894202) is 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one.
What is the SMILES notation for 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one?
The canonical SMILES for 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one is O=C1CCCCCCn2ccc3ccc(cc32)-c2cccnc2N1.
What is the InChIKey of 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one?
The InChIKey is QJENOBKZTADYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c24-19-7-3-1-2-4-12-23-13-10-15-8-9-16(14-18(15)23)17-6-5-11-21-20(17)22-19/h5-6,8-11,13-14H,1-4,7,12H2,(H,21,22,24).
What are the key properties of 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one?
6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one has a molecular weight of 319.41 g/mol, XLogP of 4.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,16-triazatetracyclo[14.5.2.02,7.019,23]tricosa-1(22),2(7),3,5,17,19(23),20-heptaen-9-one is sourced from PubChem (CID 175894202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).