3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one

C20H21N3O — CID 2052803

IUPAC3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
SMILESCCN(CC)CCn1nc2c3c(cccc3c1=O)-c1ccccc1-2
InChIInChI=1S/C20H21N3O/c1-3-22(4-2)12-13-23-20(24)17-11-7-10-15-14-8-5-6-9-16(14)19(21-23)18(15)17/h5-11H,3-4,12-13H2,1-2H3
InChIKeyXNRPWZMOVUAHLY-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.39
Rot. Bonds5

About 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one

3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one (PubChem CID 2052803) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
PubChem CID2052803
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
SMILESCCN(CC)CCn1nc2c3c(cccc3c1=O)-c1ccccc1-2
InChIInChI=1S/C20H21N3O/c1-3-22(4-2)12-13-23-20(24)17-11-7-10-15-14-8-5-6-9-16(14)19(21-23)18(15)17/h5-11H,3-4,12-13H2,1-2H3
InChIKeyXNRPWZMOVUAHLY-UHFFFAOYSA-N
XLogP3.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The IUPAC name of 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one (CID 2052803) is 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one is CCN(CC)CCn1nc2c3c(cccc3c1=O)-c1ccccc1-2.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The InChIKey is XNRPWZMOVUAHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-3-22(4-2)12-13-23-20(24)17-11-7-10-15-14-8-5-6-9-16(14)19(21-23)18(15)17/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one has a molecular weight of 319.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one is sourced from PubChem (CID 2052803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).