6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

C22H23N3O2 — CID 20513224

IUPAC6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESO=C1N(CCO)CC2c3c(c4ccccc4n31)CCN2Cc1ccccc1
InChIInChI=1S/C22H23N3O2/c26-13-12-24-15-20-21-18(10-11-23(20)14-16-6-2-1-3-7-16)17-8-4-5-9-19(17)25(21)22(24)27/h1-9,20,26H,10-15H2
InChIKeyPJKBYEBNJHWMKU-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.02
Rot. Bonds4

About 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (PubChem CID 20513224) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.

Molecular Properties

Compound Name6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
PubChem CID20513224
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESO=C1N(CCO)CC2c3c(c4ccccc4n31)CCN2Cc1ccccc1
InChIInChI=1S/C22H23N3O2/c26-13-12-24-15-20-21-18(10-11-23(20)14-16-6-2-1-3-7-16)17-8-4-5-9-19(17)25(21)22(24)27/h1-9,20,26H,10-15H2
InChIKeyPJKBYEBNJHWMKU-UHFFFAOYSA-N
XLogP3.02
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The IUPAC name of 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (CID 20513224) is 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.
What is the SMILES notation for 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The canonical SMILES for 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is O=C1N(CCO)CC2c3c(c4ccccc4n31)CCN2Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The InChIKey is PJKBYEBNJHWMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-13-12-24-15-20-21-18(10-11-23(20)14-16-6-2-1-3-7-16)17-8-4-5-9-19(17)25(21)22(24)27/h1-9,20,26H,10-15H2.
What are the key properties of 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one has a molecular weight of 361.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is sourced from PubChem (CID 20513224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).