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

C17H16FN3O3 — CID 155072539

IUPAC8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESO=CN1Cc2cccnc2Nc2cc(F)c(C3COCCO3)cc21
InChIInChI=1S/C17H16FN3O3/c18-13-7-14-15(6-12(13)16-9-23-4-5-24-16)21(10-22)8-11-2-1-3-19-17(11)20-14/h1-3,6-7,10,16H,4-5,8-9H2,(H,19,20)
InChIKeyFAJSDYARCCZWNA-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.53
Rot. Bonds2

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

8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (PubChem CID 155072539) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.

Molecular Properties

Compound Name8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
PubChem CID155072539
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESO=CN1Cc2cccnc2Nc2cc(F)c(C3COCCO3)cc21
InChIInChI=1S/C17H16FN3O3/c18-13-7-14-15(6-12(13)16-9-23-4-5-24-16)21(10-22)8-11-2-1-3-19-17(11)20-14/h1-3,6-7,10,16H,4-5,8-9H2,(H,19,20)
InChIKeyFAJSDYARCCZWNA-UHFFFAOYSA-N
XLogP2.53
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-(1,4-dioxan-2-yl)-9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
CID 145303950
8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 145094888
2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile
CID 154974483
7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 155068385
3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 155072549
(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
cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094657
[8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 155072575
[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 154974752
4-(6-nitroso-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)morpholine
CID 145094922
[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 145303947
2-(1,4-dioxan-2-yl)pyridine;hydrochloride
CID 174921928

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The IUPAC name of 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (CID 155072539) is 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.
What is the SMILES notation for 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The canonical SMILES for 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is O=CN1Cc2cccnc2Nc2cc(F)c(C3COCCO3)cc21.
What is the InChIKey of 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The InChIKey is FAJSDYARCCZWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c18-13-7-14-15(6-12(13)16-9-23-4-5-24-16)21(10-22)8-11-2-1-3-19-17(11)20-14/h1-3,6-7,10,16H,4-5,8-9H2,(H,19,20).
What are the key properties of 8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde has a molecular weight of 329.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 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-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is sourced from PubChem (CID 155072539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).