1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone

C20H21NO2 — CID 10063823

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1ccc(CO)cc1)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C20H21NO2/c22-13-14-5-7-15(8-6-14)20(23)18-11-16-3-1-9-21-10-2-4-17(12-18)19(16)21/h5-8,11-12,22H,1-4,9-10,13H2
InChIKeyHBFLYZKMSFMIHL-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.11
Rot. Bonds3

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone (PubChem CID 10063823) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone
PubChem CID10063823
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1ccc(CO)cc1)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C20H21NO2/c22-13-14-5-7-15(8-6-14)20(23)18-11-16-3-1-9-21-10-2-4-17(12-18)19(16)21/h5-8,11-12,22H,1-4,9-10,13H2
InChIKeyHBFLYZKMSFMIHL-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone with MolForge

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Related Compounds

methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
CID 10065527
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 101484348
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442
4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
CID 10358831
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)cyclopropyl]methanol
CID 116993256
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone (CID 10063823) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone is O=C(c1ccc(CO)cc1)c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone?
The InChIKey is HBFLYZKMSFMIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-13-14-5-7-15(8-6-14)20(23)18-11-16-3-1-9-21-10-2-4-17(12-18)19(16)21/h5-8,11-12,22H,1-4,9-10,13H2.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone has a molecular weight of 307.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 10063823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).