2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol

C16H13ClN2O — CID 19038019

IUPAC2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol
SMILESOC1CCn2c(-c3ccc(Cl)cc3)nc3cccc1c32
InChIInChI=1S/C16H13ClN2O/c17-11-6-4-10(5-7-11)16-18-13-3-1-2-12-14(20)8-9-19(16)15(12)13/h1-7,14,20H,8-9H2
InChIKeyPIOXBGNIVZSYLM-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.79
Rot. Bonds1

About 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol

2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol (PubChem CID 19038019) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol
PubChem CID19038019
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol
SMILESOC1CCn2c(-c3ccc(Cl)cc3)nc3cccc1c32
InChIInChI=1S/C16H13ClN2O/c17-11-6-4-10(5-7-11)16-18-13-3-1-2-12-14(20)8-9-19(16)15(12)13/h1-7,14,20H,8-9H2
InChIKeyPIOXBGNIVZSYLM-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol?
The IUPAC name of 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol (CID 19038019) is 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol is OC1CCn2c(-c3ccc(Cl)cc3)nc3cccc1c32.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol?
The InChIKey is PIOXBGNIVZSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c17-11-6-4-10(5-7-11)16-18-13-3-1-2-12-14(20)8-9-19(16)15(12)13/h1-7,14,20H,8-9H2.
What are the key properties of 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol?
2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol has a molecular weight of 284.75 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ol is sourced from PubChem (CID 19038019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).