10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine

C19H20FN3O — CID 67458425

IUPAC10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESFc1cccc(COc2ccc3c(c2)N2CCNCC2CC=N3)c1
InChIInChI=1S/C19H20FN3O/c20-15-3-1-2-14(10-15)13-24-17-4-5-18-19(11-17)23-9-8-21-12-16(23)6-7-22-18/h1-5,7,10-11,16,21H,6,8-9,12-13H2
InChIKeyXSWISGMDFVMIEE-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.29
Rot. Bonds3

About 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine

10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine (PubChem CID 67458425) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine.

Molecular Properties

Compound Name10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine
PubChem CID67458425
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESFc1cccc(COc2ccc3c(c2)N2CCNCC2CC=N3)c1
InChIInChI=1S/C19H20FN3O/c20-15-3-1-2-14(10-15)13-24-17-4-5-18-19(11-17)23-9-8-21-12-16(23)6-7-22-18/h1-5,7,10-11,16,21H,6,8-9,12-13H2
InChIKeyXSWISGMDFVMIEE-UHFFFAOYSA-N
XLogP3.29
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The IUPAC name of 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine (CID 67458425) is 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine.
What is the SMILES notation for 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The canonical SMILES for 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine is Fc1cccc(COc2ccc3c(c2)N2CCNCC2CC=N3)c1.
What is the InChIKey of 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The InChIKey is XSWISGMDFVMIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O/c20-15-3-1-2-14(10-15)13-24-17-4-5-18-19(11-17)23-9-8-21-12-16(23)6-7-22-18/h1-5,7,10-11,16,21H,6,8-9,12-13H2.
What are the key properties of 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine has a molecular weight of 325.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-fluorophenyl)methoxy]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,5]benzodiazepine is sourced from PubChem (CID 67458425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).