1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone

C10H13N3O — CID 82403406

IUPAC1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone
SMILESCC(=O)N1CCCNc2ncccc21
InChIInChI=1S/C10H13N3O/c1-8(14)13-7-3-6-12-10-9(13)4-2-5-11-10/h2,4-5H,3,6-7H2,1H3,(H,11,12)
InChIKeyQTEOBJFHGKOTFI-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.25
Rot. Bonds

About 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone

1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone (PubChem CID 82403406) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone
PubChem CID82403406
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone
SMILESCC(=O)N1CCCNc2ncccc21
InChIInChI=1S/C10H13N3O/c1-8(14)13-7-3-6-12-10-9(13)4-2-5-11-10/h2,4-5H,3,6-7H2,1H3,(H,11,12)
InChIKeyQTEOBJFHGKOTFI-UHFFFAOYSA-N
XLogP1.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
1-(1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl)ethanone
CID 82403408
1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82396564
1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82395402
1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]ethanone
CID 82392897
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84623033
1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
CID 126778411
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
1-(4-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 19598465
1-[(11Z)-5H-pyrido[3,2-c][1]benzazocin-6-yl]ethanone
CID 11345701

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone?
The IUPAC name of 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone (CID 82403406) is 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone.
What is the SMILES notation for 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone?
The canonical SMILES for 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone is CC(=O)N1CCCNc2ncccc21.
What is the InChIKey of 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone?
The InChIKey is QTEOBJFHGKOTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-8(14)13-7-3-6-12-10-9(13)4-2-5-11-10/h2,4-5H,3,6-7H2,1H3,(H,11,12).
What are the key properties of 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone?
1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone has a molecular weight of 191.23 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone is sourced from PubChem (CID 82403406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).