2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C21H23N3O2 — CID 18548663

IUPAC2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(C)CC(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H23N3O2/c1-13(2)12-18(25)14-6-8-15(9-7-14)20-23-17-5-3-4-16-19(17)24(20)11-10-22-21(16)26/h3-9,13,18,25H,10-12H2,1-2H3,(H,22,26)
InChIKeyOVKXHAWWWQZOEZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.53
Rot. Bonds4

About 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548663) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548663
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(C)CC(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H23N3O2/c1-13(2)12-18(25)14-6-8-15(9-7-14)20-23-17-5-3-4-16-19(17)24(20)11-10-22-21(16)26/h3-9,13,18,25H,10-12H2,1-2H3,(H,22,26)
InChIKeyOVKXHAWWWQZOEZ-UHFFFAOYSA-N
XLogP3.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548663) is 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC(C)CC(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is OVKXHAWWWQZOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13(2)12-18(25)14-6-8-15(9-7-14)20-23-17-5-3-4-16-19(17)24(20)11-10-22-21(16)26/h3-9,13,18,25H,10-12H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 349.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).