2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one

C13H17N7O — CID 171355584

IUPAC2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
SMILESO=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIInChI=1S/C13H17N7O/c21-12-9-8-11(20-19-9)17-10-4-7-16-13(18-10)15-6-3-1-2-5-14-12/h4,7-8H,1-3,5-6H2,(H,14,21)(H3,15,16,17,18,19,20)
InChIKeyLFAOBOWYZYMDBR-UHFFFAOYSA-N
MW287.33 g/mol
LogP1.27
Rot. Bonds

About 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one

2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one (PubChem CID 171355584) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one.

Molecular Properties

Compound Name2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
PubChem CID171355584
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
SMILESO=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIInChI=1S/C13H17N7O/c21-12-9-8-11(20-19-9)17-10-4-7-16-13(18-10)15-6-3-1-2-5-14-12/h4,7-8H,1-3,5-6H2,(H,14,21)(H3,15,16,17,18,19,20)
InChIKeyLFAOBOWYZYMDBR-UHFFFAOYSA-N
XLogP1.27
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
The IUPAC name of 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one (CID 171355584) is 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one.
What is the SMILES notation for 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
The canonical SMILES for 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one is O=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2.
What is the InChIKey of 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
The InChIKey is LFAOBOWYZYMDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c21-12-9-8-11(20-19-9)17-10-4-7-16-13(18-10)15-6-3-1-2-5-14-12/h4,7-8H,1-3,5-6H2,(H,14,21)(H3,15,16,17,18,19,20).
What are the key properties of 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one has a molecular weight of 287.33 g/mol, XLogP of 1.27, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one is sourced from PubChem (CID 171355584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).