7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

C18H21N3O — CID 3071255

IUPAC7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(c1ccco1)=NCC1CN(C)CCN21
InChIInChI=1S/C18H21N3O/c1-13-5-6-16-15(10-13)18(17-4-3-9-22-17)19-11-14-12-20(2)7-8-21(14)16/h3-6,9-10,14H,7-8,11-12H2,1-2H3
InChIKeyWBIRLFIFXNRGMN-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.56
Rot. Bonds1

About 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 3071255) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
PubChem CID3071255
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(c1ccco1)=NCC1CN(C)CCN21
InChIInChI=1S/C18H21N3O/c1-13-5-6-16-15(10-13)18(17-4-3-9-22-17)19-11-14-12-20(2)7-8-21(14)16/h3-6,9-10,14H,7-8,11-12H2,1-2H3
InChIKeyWBIRLFIFXNRGMN-UHFFFAOYSA-N
XLogP2.56
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (CID 3071255) is 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is Cc1ccc2c(c1)C(c1ccco1)=NCC1CN(C)CCN21.
What is the InChIKey of 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is WBIRLFIFXNRGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-13-5-6-16-15(10-13)18(17-4-3-9-22-17)19-11-14-12-20(2)7-8-21(14)16/h3-6,9-10,14H,7-8,11-12H2,1-2H3.
What are the key properties of 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 295.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 3071255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).