indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

C21H19N5O — CID 162638628

IUPACindolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESO=C(c1ccc2ccccn12)N1CCc2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C21H19N5O/c27-21(18-10-9-17-8-4-5-12-25(17)18)24-13-11-19-22-20(23-26(19)15-14-24)16-6-2-1-3-7-16/h1-10,12H,11,13-15H2
InChIKeyAXHKAIGHJWHXTR-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.90
Rot. Bonds2

About indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (PubChem CID 162638628) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Nameindolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
PubChem CID162638628
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Nameindolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESO=C(c1ccc2ccccn12)N1CCc2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C21H19N5O/c27-21(18-10-9-17-8-4-5-12-25(17)18)24-13-11-19-22-20(23-26(19)15-14-24)16-6-2-1-3-7-16/h1-10,12H,11,13-15H2
InChIKeyAXHKAIGHJWHXTR-UHFFFAOYSA-N
XLogP2.90
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 162626442
(2-amino-6-propan-2-ylpyrimidin-4-yl)-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 163318190
[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 162629135
2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one
CID 163312730
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone
CID 162634486
(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanol
CID 117156315
2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 83892838
9-(indolizine-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 162626144
2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 82567708
(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 162635068
imidazo[1,2-a]pyridin-3-yl-(2-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 146457705

Frequently Asked Questions

What is the IUPAC name of indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (CID 162638628) is indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is O=C(c1ccc2ccccn12)N1CCc2nc(-c3ccccc3)nn2CC1.
What is the InChIKey of indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The InChIKey is AXHKAIGHJWHXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c27-21(18-10-9-17-8-4-5-12-25(17)18)24-13-11-19-22-20(23-26(19)15-14-24)16-6-2-1-3-7-16/h1-10,12H,11,13-15H2.
What are the key properties of indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone has a molecular weight of 357.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for indolizin-3-yl-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 162638628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).