1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol

C14H16N2O — CID 608195

IUPAC1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol
SMILESOc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIInChI=1S/C14H16N2O/c17-9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12/h4-5,8,12,15,17H,1-3,6-7H2
InChIKeyCCDVLJXVHHTZCB-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.33
Rot. Bonds

About 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol

1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol (PubChem CID 608195) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol.

Molecular Properties

Compound Name1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol
PubChem CID608195
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol
SMILESOc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIInChI=1S/C14H16N2O/c17-9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12/h4-5,8,12,15,17H,1-3,6-7H2
InChIKeyCCDVLJXVHHTZCB-UHFFFAOYSA-N
XLogP2.33
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol?
The IUPAC name of 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol (CID 608195) is 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol.
What is the SMILES notation for 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol?
The canonical SMILES for 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol is Oc1ccc2c(c1)c1c3n2CCNC3CCC1.
What is the InChIKey of 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol?
The InChIKey is CCDVLJXVHHTZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c17-9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12/h4-5,8,12,15,17H,1-3,6-7H2.
What are the key properties of 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol?
1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol has a molecular weight of 228.29 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-ol is sourced from PubChem (CID 608195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).