4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

C20H17NO2 — CID 122372506

IUPAC4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(CNCc2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C20H17NO2/c22-20-17-11-5-9-15-8-4-10-16(19(15)17)18(23-20)13-21-12-14-6-2-1-3-7-14/h1-11,18,21H,12-13H2
InChIKeyZGHQSJFROOBDCG-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.84
Rot. Bonds4

About 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (PubChem CID 122372506) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.

Molecular Properties

Compound Name4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
PubChem CID122372506
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESO=C1OC(CNCc2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C20H17NO2/c22-20-17-11-5-9-15-8-4-10-16(19(15)17)18(23-20)13-21-12-14-6-2-1-3-7-14/h1-11,18,21H,12-13H2
InChIKeyZGHQSJFROOBDCG-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042036
(3R)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042035
3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione
CID 11992885
(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 97081857
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N-(9H-fluoren-9-ylmethyl)formamide
CID 19046662
(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
(3R)-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2187607
3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one
CID 19245192
N-[2-(3-methylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548553
2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 8006005
N-[2-(3-methylphenyl)ethyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548552

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The IUPAC name of 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (CID 122372506) is 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.
What is the SMILES notation for 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The canonical SMILES for 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is O=C1OC(CNCc2ccccc2)c2cccc3cccc1c23.
What is the InChIKey of 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The InChIKey is ZGHQSJFROOBDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c22-20-17-11-5-9-15-8-4-10-16(19(15)17)18(23-20)13-21-12-14-6-2-1-3-7-14/h1-11,18,21H,12-13H2.
What are the key properties of 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one has a molecular weight of 303.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is sourced from PubChem (CID 122372506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).