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

C18H17N3O2 — CID 20577053

IUPAC2-[4-(1-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C18H17N3O2/c1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23/h2-8,11,22H,9-10H2,1H3,(H,19,23)
InChIKeyOHMAUEBTAVVWAQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.50
Rot. Bonds2

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

2-[4-(1-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20577053) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)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-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20577053
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[4-(1-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C18H17N3O2/c1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23/h2-8,11,22H,9-10H2,1H3,(H,19,23)
InChIKeyOHMAUEBTAVVWAQ-UHFFFAOYSA-N
XLogP2.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)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-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20577053) is 2-[4-(1-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of 2-[4-(1-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is OHMAUEBTAVVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23/h2-8,11,22H,9-10H2,1H3,(H,19,23).
What are the key properties of 2-[4-(1-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(1-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 307.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20577053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).