(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C18H24N4O2 — CID 124909429

IUPAC(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cncc(COC[C@H]2CN([C@H]3CCOC3)Cc3ccnn3C2)c1
InChIInChI=1S/C18H24N4O2/c1-2-15(8-19-5-1)12-24-13-16-9-21(18-4-7-23-14-18)11-17-3-6-20-22(17)10-16/h1-3,5-6,8,16,18H,4,7,9-14H2/t16-,18-/m0/s1
InChIKeyCPGHBHZXYMCMML-WMZOPIPTSA-N
MW328.42 g/mol
LogP1.72
Rot. Bonds5

About (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 124909429) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID124909429
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cncc(COC[C@H]2CN([C@H]3CCOC3)Cc3ccnn3C2)c1
InChIInChI=1S/C18H24N4O2/c1-2-15(8-19-5-1)12-24-13-16-9-21(18-4-7-23-14-18)11-17-3-6-20-22(17)10-16/h1-3,5-6,8,16,18H,4,7,9-14H2/t16-,18-/m0/s1
InChIKeyCPGHBHZXYMCMML-WMZOPIPTSA-N
XLogP1.72
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[[(7R)-5-[(3S)-oxolan-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxymethyl]-1,3-thiazole
CID 98777713
N,N-dimethyl-2-[[(7S)-5-[(3S)-oxolan-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide
CID 98812514
5-(oxolan-3-yl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836437
5-[(1-methylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131640134
(7R)-N-propan-2-yl-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 97463575
8-(oxolan-3-ylmethyl)-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076030
(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124909459
(7R)-7-(ethoxymethyl)-5-[[(3S)-oxolan-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124521580
3-(oxiran-2-ylmethoxymethyl)pyridine
CID 23054420
2-ethoxy-1-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463554
3-[[(2S,3S)-3-(cyclopropylmethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]pyridine
CID 131640472
(4R)-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
CID 124781326

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 124909429) is (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is c1cncc(COC[C@H]2CN([C@H]3CCOC3)Cc3ccnn3C2)c1.
What is the InChIKey of (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is CPGHBHZXYMCMML-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-15(8-19-5-1)12-24-13-16-9-21(18-4-7-23-14-18)11-17-3-6-20-22(17)10-16/h1-3,5-6,8,16,18H,4,7,9-14H2/t16-,18-/m0/s1.
What are the key properties of (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 328.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 124909429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).