(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C17H21FN4O2 — CID 124781770

IUPAC(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1cccnc1O[C@H]1CN(C2CCOCC2)Cc2ccnn2C1
InChIInChI=1S/C17H21FN4O2/c18-16-2-1-6-19-17(16)24-15-11-21(13-4-8-23-9-5-13)10-14-3-7-20-22(14)12-15/h1-3,6-7,13,15H,4-5,8-12H2/t15-/m0/s1
InChIKeyBBYKETYMAVYDGO-HNNXBMFYSA-N
MW332.38 g/mol
LogP1.86
Rot. Bonds3

About (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 124781770) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID124781770
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1cccnc1O[C@H]1CN(C2CCOCC2)Cc2ccnn2C1
InChIInChI=1S/C17H21FN4O2/c18-16-2-1-6-19-17(16)24-15-11-21(13-4-8-23-9-5-13)10-14-3-7-20-22(14)12-15/h1-3,6-7,13,15H,4-5,8-12H2/t15-/m0/s1
InChIKeyBBYKETYMAVYDGO-HNNXBMFYSA-N
XLogP1.86
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 56897873
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CID 75367652
(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461680
5-(Pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519086
1-(6-Methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 75483665
5-Fluoro-2-[(1-methyl-1H-pyrazol-5-yl)methoxy]pyridine
CID 86684889
5-Fluoro-2-[(4-iodo-1-methylpyrazol-5-yl)methoxy]pyridine
CID 89558620
1-[2-[(5-Fluoro-2-pyridinyl)oxy]ethyl]pyrazol-4-amine
CID 117989384
6-[(2S)-morpholin-2-yl]-N-[[2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pyrazol-3-yl]methyl]pyridin-3-amine
CID 151837373
7-fluoro-6-[[(2S,4R)-2-methyl-4-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 156379126
7-fluoro-6-[[(2S,4R)-2-methyl-4-(1-phenylpyrazol-4-yl)oxypyrrolidin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 156379248
7-fluoro-6-[[(2S,4R)-2-methyl-4-(6-methylpyridazin-4-yl)oxypyrrolidin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 156379254

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 124781770) is (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Fc1cccnc1O[C@H]1CN(C2CCOCC2)Cc2ccnn2C1.
What is the InChIKey of (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is BBYKETYMAVYDGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-16-2-1-6-19-17(16)24-15-11-21(13-4-8-23-9-5-13)10-14-3-7-20-22(14)12-15/h1-3,6-7,13,15H,4-5,8-12H2/t15-/m0/s1.
What are the key properties of (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 332.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 124781770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).