3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

C22H23NO3 — CID 2794370

IUPAC3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESCCCCCCCC1(O)C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C22H23NO3/c1-2-3-4-5-8-14-22(26)20(24)17-12-9-11-16-15-10-6-7-13-18(15)23(19(16)17)21(22)25/h6-7,9-13,26H,2-5,8,14H2,1H3
InChIKeyRAWGGXZICOQLDI-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.72
Rot. Bonds6

About 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (PubChem CID 2794370) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
PubChem CID2794370
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESCCCCCCCC1(O)C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C22H23NO3/c1-2-3-4-5-8-14-22(26)20(24)17-12-9-11-16-15-10-6-7-13-18(15)23(19(16)17)21(22)25/h6-7,9-13,26H,2-5,8,14H2,1H3
InChIKeyRAWGGXZICOQLDI-UHFFFAOYSA-N
XLogP4.72
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione with MolForge

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Related Compounds

3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 2794541
3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 2785533
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
9-octylcarbazol-1-ol
CID 160567195
4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 54693055
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 110272478
2-(9-decylcarbazol-1-yl)benzene-1,4-diol
CID 68603527
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
7-carbazol-9-yl-9,9-dihexylfluoren-2-amine
CID 144690373
9-docosylcarbazole
CID 10528568

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The IUPAC name of 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (CID 2794370) is 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is CCCCCCCC1(O)C(=O)c2cccc3c4ccccc4n(c23)C1=O.
What is the InChIKey of 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The InChIKey is RAWGGXZICOQLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-3-4-5-8-14-22(26)20(24)17-12-9-11-16-15-10-6-7-13-18(15)23(19(16)17)21(22)25/h6-7,9-13,26H,2-5,8,14H2,1H3.
What are the key properties of 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione has a molecular weight of 349.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is sourced from PubChem (CID 2794370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).