2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one

C14H19N7O — CID 171353921

IUPAC2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one
SMILESO=C1NCCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIInChI=1S/C14H19N7O/c22-13-10-9-12(21-20-10)18-11-5-8-17-14(19-11)16-7-4-2-1-3-6-15-13/h5,8-9H,1-4,6-7H2,(H,15,22)(H3,16,17,18,19,20,21)
InChIKeyRWJGAHJEMNZHTE-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.66
Rot. Bonds

About 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one

2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one (PubChem CID 171353921) has the molecular formula C14H19N7O and a molecular weight of 301.35 g/mol. Its IUPAC name is 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one.

Molecular Properties

Compound Name2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one
PubChem CID171353921
Molecular FormulaC14H19N7O
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one
SMILESO=C1NCCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIInChI=1S/C14H19N7O/c22-13-10-9-12(21-20-10)18-11-5-8-17-14(19-11)16-7-4-2-1-3-6-15-13/h5,8-9H,1-4,6-7H2,(H,15,22)(H3,16,17,18,19,20,21)
InChIKeyRWJGAHJEMNZHTE-UHFFFAOYSA-N
XLogP1.66
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
The IUPAC name of 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one (CID 171353921) is 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one.
What is the SMILES notation for 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
The canonical SMILES for 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one is O=C1NCCCCCCNc2nccc(n2)Nc2cc1[nH]n2.
What is the InChIKey of 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
The InChIKey is RWJGAHJEMNZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O/c22-13-10-9-12(21-20-10)18-11-5-8-17-14(19-11)16-7-4-2-1-3-6-15-13/h5,8-9H,1-4,6-7H2,(H,15,22)(H3,16,17,18,19,20,21).
What are the key properties of 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one has a molecular weight of 301.35 g/mol, XLogP of 1.66, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one is sourced from PubChem (CID 171353921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).