8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde

C16H14F3N3O — CID 145094888

IUPAC8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESO=CN1Cc2cccnc2Nc2ccc(CCC(F)(F)F)cc21
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)6-5-11-3-4-13-14(8-11)22(10-23)9-12-2-1-7-20-15(12)21-13/h1-4,7-8,10H,5-6,9H2,(H,20,21)
InChIKeyYRLFJZCIKHZNSY-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.80
Rot. Bonds3

About 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde

8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (PubChem CID 145094888) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.

Molecular Properties

Compound Name8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
PubChem CID145094888
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESO=CN1Cc2cccnc2Nc2ccc(CCC(F)(F)F)cc21
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)6-5-11-3-4-13-14(8-11)22(10-23)9-12-2-1-7-20-15(12)21-13/h1-4,7-8,10H,5-6,9H2,(H,20,21)
InChIKeyYRLFJZCIKHZNSY-UHFFFAOYSA-N
XLogP3.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile
CID 154974483
8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 155072539
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
(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 121389682
(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 121389541
(4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389758
7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one
CID 145094748
3-fluoro-8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 155072549
5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-fluorophenyl)methanone
CID 59957217
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone
CID 145094712
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
[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

Frequently Asked Questions

What is the IUPAC name of 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The IUPAC name of 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (CID 145094888) is 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.
What is the SMILES notation for 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The canonical SMILES for 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is O=CN1Cc2cccnc2Nc2ccc(CCC(F)(F)F)cc21.
What is the InChIKey of 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The InChIKey is YRLFJZCIKHZNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)6-5-11-3-4-13-14(8-11)22(10-23)9-12-2-1-7-20-15(12)21-13/h1-4,7-8,10H,5-6,9H2,(H,20,21).
What are the key properties of 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde has a molecular weight of 321.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is sourced from PubChem (CID 145094888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).