8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine

C16H16FN3O2 — CID 145303950

IUPAC8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
SMILESFc1cc2c(cc1C1COCCO1)NCc1cccnc1N2
InChIInChI=1S/C16H16FN3O2/c17-12-7-14-13(6-11(12)15-9-21-4-5-22-15)19-8-10-2-1-3-18-16(10)20-14/h1-3,6-7,15,19H,4-5,8-9H2,(H,18,20)
InChIKeyVSSFUHZBJIBRST-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.98
Rot. Bonds1

About 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine

8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine (PubChem CID 145303950) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
PubChem CID145303950
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
SMILESFc1cc2c(cc1C1COCCO1)NCc1cccnc1N2
InChIInChI=1S/C16H16FN3O2/c17-12-7-14-13(6-11(12)15-9-21-4-5-22-15)19-8-10-2-1-3-18-16(10)20-14/h1-3,6-7,15,19H,4-5,8-9H2,(H,18,20)
InChIKeyVSSFUHZBJIBRST-UHFFFAOYSA-N
XLogP2.98
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 155072539
(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129102787
8-[(3R)-oxan-3-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
CID 125494862
8-bromo-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
CID 121379663
8-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-3-oxa-8-azabicyclo[3.2.1]octane;molecular hydrogen
CID 145094752
4-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-pyridin-3-ylmorpholine
CID 154974491
2-(1,4-dioxan-2-yl)pyridine;hydrochloride
CID 174921928
2-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-6-oxa-2-azaspiro[3.5]nonane
CID 121389486
(1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 146175096
8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
CID 121389643
2-anthracen-1-yl-1,4-dioxane
CID 87717766
1-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)pyrrolidin-2-one
CID 154974464

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine (CID 145303950) is 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine is Fc1cc2c(cc1C1COCCO1)NCc1cccnc1N2.
What is the InChIKey of 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is VSSFUHZBJIBRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-12-7-14-13(6-11(12)15-9-21-4-5-22-15)19-8-10-2-1-3-18-16(10)20-14/h1-3,6-7,15,19H,4-5,8-9H2,(H,18,20).
What are the key properties of 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 301.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 145303950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).