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

C24H21N3O2 — CID 18548607

IUPAC2-[4-(1-hydroxy-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(C(O)Cc4ccccc4)cc3)nc3cccc1c32
InChIInChI=1S/C24H21N3O2/c28-21(15-16-5-2-1-3-6-16)17-9-11-18(12-10-17)23-26-20-8-4-7-19-22(20)27(23)14-13-25-24(19)29/h1-12,21,28H,13-15H2,(H,25,29)
InChIKeyUIEOIDTVKKLDHE-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.72
Rot. Bonds4

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

2-[4-(1-hydroxy-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548607) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-(1-hydroxy-2-phenylethyl)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-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548607
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name2-[4-(1-hydroxy-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(C(O)Cc4ccccc4)cc3)nc3cccc1c32
InChIInChI=1S/C24H21N3O2/c28-21(15-16-5-2-1-3-6-16)17-9-11-18(12-10-17)23-26-20-8-4-7-19-22(20)27(23)14-13-25-24(19)29/h1-12,21,28H,13-15H2,(H,25,29)
InChIKeyUIEOIDTVKKLDHE-UHFFFAOYSA-N
XLogP3.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.72
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-2-phenylethyl)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-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548607) is 2-[4-(1-hydroxy-2-phenylethyl)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-2-phenylethyl)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-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(C(O)Cc4ccccc4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-(1-hydroxy-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is UIEOIDTVKKLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c28-21(15-16-5-2-1-3-6-16)17-9-11-18(12-10-17)23-26-20-8-4-7-19-22(20)27(23)14-13-25-24(19)29/h1-12,21,28H,13-15H2,(H,25,29).
What are the key properties of 2-[4-(1-hydroxy-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(1-hydroxy-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 383.45 g/mol, XLogP of 3.72, 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-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).