(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol

C15H20N2O — CID 58645364

IUPAC(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol
SMILESOC1CN2C[C@@H]3CCC[C@@H]3c3cccc(c32)CN1
InChIInChI=1S/C15H20N2O/c18-14-9-17-8-11-4-2-5-12(11)13-6-1-3-10(7-16-14)15(13)17/h1,3,6,11-12,14,16,18H,2,4-5,7-9H2/t11-,12-,14?/m0/s1
InChIKeyNPEZFNQPTHRRCD-VHBIQUBJSA-N
MW244.34 g/mol
LogP1.81
Rot. Bonds

About (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol

(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol (PubChem CID 58645364) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol.

Molecular Properties

Compound Name(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol
PubChem CID58645364
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol
SMILESOC1CN2C[C@@H]3CCC[C@@H]3c3cccc(c32)CN1
InChIInChI=1S/C15H20N2O/c18-14-9-17-8-11-4-2-5-12(11)13-6-1-3-10(7-16-14)15(13)17/h1,3,6,11-12,14,16,18H,2,4-5,7-9H2/t11-,12-,14?/m0/s1
InChIKeyNPEZFNQPTHRRCD-VHBIQUBJSA-N
XLogP1.81
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol?
The IUPAC name of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol (CID 58645364) is (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol.
What is the SMILES notation for (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol?
The canonical SMILES for (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol is OC1CN2C[C@@H]3CCC[C@@H]3c3cccc(c32)CN1.
What is the InChIKey of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol?
The InChIKey is NPEZFNQPTHRRCD-VHBIQUBJSA-N. The full InChI is InChI=1S/C15H20N2O/c18-14-9-17-8-11-4-2-5-12(11)13-6-1-3-10(7-16-14)15(13)17/h1,3,6,11-12,14,16,18H,2,4-5,7-9H2/t11-,12-,14?/m0/s1.
What are the key properties of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol?
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol has a molecular weight of 244.34 g/mol, XLogP of 1.81, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol is sourced from PubChem (CID 58645364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).