3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde

C17H17FN4O2 — CID 155072549

IUPAC3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESO=CN1Cc2cc(F)cnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C17H17FN4O2/c18-13-7-12-10-22(11-23)16-8-14(21-3-5-24-6-4-21)1-2-15(16)20-17(12)19-9-13/h1-2,7-9,11H,3-6,10H2,(H,19,20)
InChIKeyGCJWOOVNUIAHRA-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.28
Rot. Bonds2

About 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde

3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (PubChem CID 155072549) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.

Molecular Properties

Compound Name3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
PubChem CID155072549
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESO=CN1Cc2cc(F)cnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C17H17FN4O2/c18-13-7-12-10-22(11-23)16-8-14(21-3-5-24-6-4-21)1-2-15(16)20-17(12)19-9-13/h1-2,7-9,11H,3-6,10H2,(H,19,20)
InChIKeyGCJWOOVNUIAHRA-UHFFFAOYSA-N
XLogP2.28
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.28
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

(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
CID 129102555
4-(6-nitroso-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)morpholine
CID 145094922
(2-hydroxyspiro[3.3]heptan-6-yl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 177371385
cyclohexyl-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;(3R)-3-fluoropyrrolidine
CID 145094646
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(2R)-oxan-2-yl]methanone
CID 154974372
[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389634
(8-methoxy-3-bicyclo[3.2.1]octanyl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121383119
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanone
CID 121389831
[4-(difluoromethoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 162575806
[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389803
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The IUPAC name of 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (CID 155072549) is 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.
What is the SMILES notation for 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The canonical SMILES for 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is O=CN1Cc2cc(F)cnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The InChIKey is GCJWOOVNUIAHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-13-7-12-10-22(11-23)16-8-14(21-3-5-24-6-4-21)1-2-15(16)20-17(12)19-9-13/h1-2,7-9,11H,3-6,10H2,(H,19,20).
What are the key properties of 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde has a molecular weight of 328.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is sourced from PubChem (CID 155072549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).