(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C17H21N3O — CID 124909413

IUPAC(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cncc(O[C@H]2CN(C3CCC3)Cc3cccn3C2)c1
InChIInChI=1S/C17H21N3O/c1-4-14(5-1)20-11-15-6-3-9-19(15)12-17(13-20)21-16-7-2-8-18-10-16/h2-3,6-10,14,17H,1,4-5,11-13H2/t17-/m1/s1
InChIKeyBPDKPEIESABJMJ-QGZVFWFLSA-N
MW283.38 g/mol
LogP2.70
Rot. Bonds3

About (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124909413) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124909413
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cncc(O[C@H]2CN(C3CCC3)Cc3cccn3C2)c1
InChIInChI=1S/C17H21N3O/c1-4-14(5-1)20-11-15-6-3-9-19(15)12-17(13-20)21-16-7-2-8-18-10-16/h2-3,6-10,14,17H,1,4-5,11-13H2/t17-/m1/s1
InChIKeyBPDKPEIESABJMJ-QGZVFWFLSA-N
XLogP2.70
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909546
(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124782205
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124794452
4-methyl-5-[(4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methyl]-1,3-thiazole
CID 131657145
3-cycloheptyloxypyridine
CID 112558615
2-[[(4S)-2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide
CID 124811584
(7S)-5-cyclopentyl-7-(2-pyridin-3-yloxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124909674
3-(1-methylpiperidin-4-yl)oxypyridine
CID 18433351
3-piperidin-4-yloxypyridine;dihydrochloride
CID 22989727
(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
CID 124781326
2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131669400

Frequently Asked Questions

What is the IUPAC name of (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 124909413) is (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is c1cncc(O[C@H]2CN(C3CCC3)Cc3cccn3C2)c1.
What is the InChIKey of (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is BPDKPEIESABJMJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N3O/c1-4-14(5-1)20-11-15-6-3-9-19(15)12-17(13-20)21-16-7-2-8-18-10-16/h2-3,6-10,14,17H,1,4-5,11-13H2/t17-/m1/s1.
What are the key properties of (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 283.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124909413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).