8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride

C11H15Cl3N4O — CID 67279815

IUPAC8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride
SMILESCl.Cl.Cl.c1n[nH]cc1-c1ccc2c(n1)OCCNC2
InChIInChI=1S/C11H12N4O.3ClH/c1-2-10(9-6-13-14-7-9)15-11-8(1)5-12-3-4-16-11;;;/h1-2,6-7,12H,3-5H2,(H,13,14);3*1H
InChIKeyOBXSTFMDJJTQNU-UHFFFAOYSA-N
MW325.63 g/mol
LogP2.22
Rot. Bonds1

About 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride

8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride (PubChem CID 67279815) has the molecular formula C11H15Cl3N4O and a molecular weight of 325.63 g/mol. Its IUPAC name is 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride.

Molecular Properties

Compound Name8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride
PubChem CID67279815
Molecular FormulaC11H15Cl3N4O
Molecular Weight325.63 g/mol
Exact Mass324.03
IUPAC Name8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride
SMILESCl.Cl.Cl.c1n[nH]cc1-c1ccc2c(n1)OCCNC2
InChIInChI=1S/C11H12N4O.3ClH/c1-2-10(9-6-13-14-7-9)15-11-8(1)5-12-3-4-16-11;;;/h1-2,6-7,12H,3-5H2,(H,13,14);3*1H
InChIKeyOBXSTFMDJJTQNU-UHFFFAOYSA-N
XLogP2.22
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 24860292
8-cyclopropyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride
CID 67279430
8-(trifluoromethyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 138110826
2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid
CID 90329614
8-cyclohexyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride
CID 67280542
8-(1-methoxypropan-2-yloxy)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 90773347
N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
CID 67280162
N-butan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine;dihydrobromide
CID 67279766
8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 87336845
8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 87337020
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
8-[(2R)-2-methylpiperidin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride
CID 67279684

Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride?
The IUPAC name of 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride (CID 67279815) is 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride.
What is the SMILES notation for 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride?
The canonical SMILES for 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride is Cl.Cl.Cl.c1n[nH]cc1-c1ccc2c(n1)OCCNC2.
What is the InChIKey of 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride?
The InChIKey is OBXSTFMDJJTQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O.3ClH/c1-2-10(9-6-13-14-7-9)15-11-8(1)5-12-3-4-16-11;;;/h1-2,6-7,12H,3-5H2,(H,13,14);3*1H.
What are the key properties of 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride?
8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride has a molecular weight of 325.63 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;trihydrochloride is sourced from PubChem (CID 67279815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).