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

C13H16ClN7O — CID 177381406

IUPAC18-chloro-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
SMILESO=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C13H16ClN7O/c14-8-7-17-13-16-5-3-1-2-4-15-12(22)9-6-10(21-20-9)18-11(8)19-13/h6-7H,1-5H2,(H,15,22)(H3,16,17,18,19,20,21)
InChIKeySYSIOUCDPFMVIH-UHFFFAOYSA-N
MW321.77 g/mol
LogP1.92
Rot. Bonds

About 18-chloro-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one

18-chloro-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 177381406) has the molecular formula C13H16ClN7O and a molecular weight of 321.77 g/mol. Its IUPAC name is 18-chloro-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 Name18-chloro-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 CID177381406
Molecular FormulaC13H16ClN7O
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC Name18-chloro-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
SMILESO=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C13H16ClN7O/c14-8-7-17-13-16-5-3-1-2-4-15-12(22)9-6-10(21-20-9)18-11(8)19-13/h6-7H,1-5H2,(H,15,22)(H3,16,17,18,19,20,21)
InChIKeySYSIOUCDPFMVIH-UHFFFAOYSA-N
XLogP1.92
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-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 18-chloro-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 177381406) is 18-chloro-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 18-chloro-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 18-chloro-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=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2.
What is the InChIKey of 18-chloro-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 SYSIOUCDPFMVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN7O/c14-8-7-17-13-16-5-3-1-2-4-15-12(22)9-6-10(21-20-9)18-11(8)19-13/h6-7H,1-5H2,(H,15,22)(H3,16,17,18,19,20,21).
What are the key properties of 18-chloro-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
18-chloro-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 321.77 g/mol, XLogP of 1.92, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-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 177381406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).