(6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

C15H22N6O2 — CID 99981402

IUPAC(6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
SMILESCc1nc(N2CCN(Cc3cc(C4CC4)n[nH]3)C[C@@H](O)C2)no1
InChIInChI=1S/C15H22N6O2/c1-10-16-15(19-23-10)21-5-4-20(8-13(22)9-21)7-12-6-14(18-17-12)11-2-3-11/h6,11,13,22H,2-5,7-9H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyPTZDLYNVJODBCH-CYBMUJFWSA-N
MW318.38 g/mol
LogP0.66
Rot. Bonds4

About (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

(6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol (PubChem CID 99981402) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
PubChem CID99981402
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
SMILESCc1nc(N2CCN(Cc3cc(C4CC4)n[nH]3)C[C@@H](O)C2)no1
InChIInChI=1S/C15H22N6O2/c1-10-16-15(19-23-10)21-5-4-20(8-13(22)9-21)7-12-6-14(18-17-12)11-2-3-11/h6,11,13,22H,2-5,7-9H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyPTZDLYNVJODBCH-CYBMUJFWSA-N
XLogP0.66
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol (CID 99981402) is (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol is Cc1nc(N2CCN(Cc3cc(C4CC4)n[nH]3)C[C@@H](O)C2)no1.
What is the InChIKey of (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol?
The InChIKey is PTZDLYNVJODBCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-10-16-15(19-23-10)21-5-4-20(8-13(22)9-21)7-12-6-14(18-17-12)11-2-3-11/h6,11,13,22H,2-5,7-9H2,1H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol?
(6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol has a molecular weight of 318.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 99981402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).