3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one

C17H13N3O2 — CID 157075351

IUPAC3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
SMILESO=C1CNc2nc(COc3ccccc3)nc3cccc1c23
InChIInChI=1S/C17H13N3O2/c21-14-9-18-17-16-12(14)7-4-8-13(16)19-15(20-17)10-22-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19,20)
InChIKeyLMYHZSSSSXFUIT-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.82
Rot. Bonds3

About 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one

3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one (PubChem CID 157075351) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one.

Molecular Properties

Compound Name3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
PubChem CID157075351
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
SMILESO=C1CNc2nc(COc3ccccc3)nc3cccc1c23
InChIInChI=1S/C17H13N3O2/c21-14-9-18-17-16-12(14)7-4-8-13(16)19-15(20-17)10-22-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19,20)
InChIKeyLMYHZSSSSXFUIT-UHFFFAOYSA-N
XLogP2.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N2-(4-Fluorophenyl)-N4-(furan-2-ylmethyl)quinazoline-2,4-diamine hydrochloride
CID 2908985
CID 2910633
CID 2910633
N-[(Furan-2-Yl)methyl]-2-Phenylquinazolin-4-Amine
CID 719250
2-Chloro-N-[(furan-2-yl)methyl]quinazolin-4-amine
CID 1599048
N~4~-(2-furylmethyl)-N~2~-(2-methylphenyl)-2,4-quinazolinediamine hydrochloride
CID 2908311
3-methoxy-N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]benzamide
CID 4219491
N4-(furan-2-ylmethyl)-N2-(2-methoxyphenyl)quinazoline-2,4-diamine hydrochloride
CID 16682278
N2-(4-fluorophenyl)-N4-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 797083
N~4~-(furan-2-ylmethyl)-N~2~-(4-methylphenyl)quinazoline-2,4-diamine
CID 886392
4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 940433
N~2~-(4-ethoxyphenyl)-N~4~-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 1394169
Methyl 4-({4-[(2-furylmethyl)amino]-2-quinazolinyl}amino)benzoate
CID 11689305

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The IUPAC name of 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one (CID 157075351) is 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one.
What is the SMILES notation for 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The canonical SMILES for 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one is O=C1CNc2nc(COc3ccccc3)nc3cccc1c23.
What is the InChIKey of 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The InChIKey is LMYHZSSSSXFUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-14-9-18-17-16-12(14)7-4-8-13(16)19-15(20-17)10-22-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19,20).
What are the key properties of 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one has a molecular weight of 291.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one is sourced from PubChem (CID 157075351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).