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

C18H23N3O2 — CID 124909546

IUPAC(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cncc(O[C@H]2CN(C3CCOCC3)Cc3cccn3C2)c1
InChIInChI=1S/C18H23N3O2/c1-4-17(11-19-7-1)23-18-13-20-8-2-3-16(20)12-21(14-18)15-5-9-22-10-6-15/h1-4,7-8,11,15,18H,5-6,9-10,12-14H2/t18-/m1/s1
InChIKeyODYUUNHPZHDVPT-GOSISDBHSA-N
MW313.40 g/mol
LogP2.33
Rot. Bonds3

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

(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124909546) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124909546
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cncc(O[C@H]2CN(C3CCOCC3)Cc3cccn3C2)c1
InChIInChI=1S/C18H23N3O2/c1-4-17(11-19-7-1)23-18-13-20-8-2-3-16(20)12-21(14-18)15-5-9-22-10-6-15/h1-4,7-8,11,15,18H,5-6,9-10,12-14H2/t18-/m1/s1
InChIKeyODYUUNHPZHDVPT-GOSISDBHSA-N
XLogP2.33
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909413
(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124782205
(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
CID 124781326
[(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
2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131669400
4-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonylmorpholine
CID 75495327
N-(oxan-4-yl)-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186213
(7S)-5-cyclopentyl-7-(2-pyridin-3-yloxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124909674
3-cycloheptyloxypyridine
CID 112558615
(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124909429

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 124909546) is (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is c1cncc(O[C@H]2CN(C3CCOCC3)Cc3cccn3C2)c1.
What is the InChIKey of (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ODYUUNHPZHDVPT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-17(11-19-7-1)23-18-13-20-8-2-3-16(20)12-21(14-18)15-5-9-22-10-6-15/h1-4,7-8,11,15,18H,5-6,9-10,12-14H2/t18-/m1/s1.
What are the key properties of (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 313.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124909546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).