(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C19H26N4O2 — CID 124909459

IUPAC(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cncc(CO[C@H]2CN(CC3CCOCC3)Cc3ccnn3C2)c1
InChIInChI=1S/C19H26N4O2/c1-2-17(10-20-6-1)15-25-19-13-22(11-16-4-8-24-9-5-16)12-18-3-7-21-23(18)14-19/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2/t19-/m0/s1
InChIKeyFKWYFTTYHBEJKT-IBGZPJMESA-N
MW342.44 g/mol
LogP2.11
Rot. Bonds5

About (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 124909459) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID124909459
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cncc(CO[C@H]2CN(CC3CCOCC3)Cc3ccnn3C2)c1
InChIInChI=1S/C19H26N4O2/c1-2-17(10-20-6-1)15-25-19-13-22(11-16-4-8-24-9-5-16)12-18-3-7-21-23(18)14-19/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2/t19-/m0/s1
InChIKeyFKWYFTTYHBEJKT-IBGZPJMESA-N
XLogP2.11
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-5-[(3S)-oxolan-3-yl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124909429
1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45163570
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 26147313
(2-methyl-1,3-thiazol-4-yl)-[(7R)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124809043
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26223777
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
1-methyl-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 134076766
(7R)-7-(ethoxymethyl)-5-[[(3S)-oxolan-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124521580
4-(pyridin-3-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131650570
8-(oxolan-3-ylmethyl)-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076030
5-[(1-methylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131640134
morpholin-4-yl-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone
CID 134076130

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 124909459) is (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is c1cncc(CO[C@H]2CN(CC3CCOCC3)Cc3ccnn3C2)c1.
What is the InChIKey of (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is FKWYFTTYHBEJKT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N4O2/c1-2-17(10-20-6-1)15-25-19-13-22(11-16-4-8-24-9-5-16)12-18-3-7-21-23(18)14-19/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2/t19-/m0/s1.
What are the key properties of (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 342.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 124909459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).