12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

C20H21N5O — CID 53339696

IUPAC12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCn1ccnc1C1c2n[nH]c(=O)c3c2C(CCC3)NC1c1ccccc1
InChIInChI=1S/C20H21N5O/c1-25-11-10-21-19(25)16-17(12-6-3-2-4-7-12)22-14-9-5-8-13-15(14)18(16)23-24-20(13)26/h2-4,6-7,10-11,14,16-17,22H,5,8-9H2,1H3,(H,24,26)
InChIKeyYKEDHNADTIUWLT-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.36
Rot. Bonds2

About 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (PubChem CID 53339696) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.

Molecular Properties

Compound Name12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
PubChem CID53339696
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCn1ccnc1C1c2n[nH]c(=O)c3c2C(CCC3)NC1c1ccccc1
InChIInChI=1S/C20H21N5O/c1-25-11-10-21-19(25)16-17(12-6-3-2-4-7-12)22-14-9-5-8-13-15(14)18(16)23-24-20(13)26/h2-4,6-7,10-11,14,16-17,22H,5,8-9H2,1H3,(H,24,26)
InChIKeyYKEDHNADTIUWLT-UHFFFAOYSA-N
XLogP2.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The IUPAC name of 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (CID 53339696) is 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.
What is the SMILES notation for 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The canonical SMILES for 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is Cn1ccnc1C1c2n[nH]c(=O)c3c2C(CCC3)NC1c1ccccc1.
What is the InChIKey of 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The InChIKey is YKEDHNADTIUWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-25-11-10-21-19(25)16-17(12-6-3-2-4-7-12)22-14-9-5-8-13-15(14)18(16)23-24-20(13)26/h2-4,6-7,10-11,14,16-17,22H,5,8-9H2,1H3,(H,24,26).
What are the key properties of 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one has a molecular weight of 347.42 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is sourced from PubChem (CID 53339696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).