6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol

C18H15ClN4O2 — CID 77136705

IUPAC6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol
SMILESOC1c2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cccc(c2)C1O
InChIInChI=1S/C18H15ClN4O2/c19-14-9-20-18-22-13-6-2-4-11(8-13)16(25)15(24)10-3-1-5-12(7-10)21-17(14)23-18/h1-9,15-16,24-25H,(H2,20,21,22,23)
InChIKeyXFNUOMOWAAPAET-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.70
Rot. Bonds

About 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol

6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol (PubChem CID 77136705) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol.

Molecular Properties

Compound Name6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol
PubChem CID77136705
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol
SMILESOC1c2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cccc(c2)C1O
InChIInChI=1S/C18H15ClN4O2/c19-14-9-20-18-22-13-6-2-4-11(8-13)16(25)15(24)10-3-1-5-12(7-10)21-17(14)23-18/h1-9,15-16,24-25H,(H2,20,21,22,23)
InChIKeyXFNUOMOWAAPAET-UHFFFAOYSA-N
XLogP3.70
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol?
The IUPAC name of 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol (CID 77136705) is 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol.
What is the SMILES notation for 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol?
The canonical SMILES for 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol is OC1c2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cccc(c2)C1O.
What is the InChIKey of 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol?
The InChIKey is XFNUOMOWAAPAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c19-14-9-20-18-22-13-6-2-4-11(8-13)16(25)15(24)10-3-1-5-12(7-10)21-17(14)23-18/h1-9,15-16,24-25H,(H2,20,21,22,23).
What are the key properties of 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol?
6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol has a molecular weight of 354.80 g/mol, XLogP of 3.70, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol is sourced from PubChem (CID 77136705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).