[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride

C18H23ClN4O2 — CID 154910846

IUPAC[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCCc1ccc(-c2cc(C(=O)N3C[C@@H]4NCCO[C@H]4C3)[nH]n2)cc1.Cl
InChIInChI=1S/C18H22N4O2.ClH/c1-2-12-3-5-13(6-4-12)14-9-15(21-20-14)18(23)22-10-16-17(11-22)24-8-7-19-16;/h3-6,9,16-17,19H,2,7-8,10-11H2,1H3,(H,20,21);1H/t16-,17-;/m0./s1
InChIKeyWFGJWXPWVPXNBT-QJHJCNPRSA-N
MW362.86 g/mol
LogP1.87
Rot. Bonds3

About [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride

[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (PubChem CID 154910846) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
PubChem CID154910846
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCCc1ccc(-c2cc(C(=O)N3C[C@@H]4NCCO[C@H]4C3)[nH]n2)cc1.Cl
InChIInChI=1S/C18H22N4O2.ClH/c1-2-12-3-5-13(6-4-12)14-9-15(21-20-14)18(23)22-10-16-17(11-22)24-8-7-19-16;/h3-6,9,16-17,19H,2,7-8,10-11H2,1H3,(H,20,21);1H/t16-,17-;/m0./s1
InChIKeyWFGJWXPWVPXNBT-QJHJCNPRSA-N
XLogP1.87
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The IUPAC name of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (CID 154910846) is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The canonical SMILES for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is CCc1ccc(-c2cc(C(=O)N3C[C@@H]4NCCO[C@H]4C3)[nH]n2)cc1.Cl.
What is the InChIKey of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The InChIKey is WFGJWXPWVPXNBT-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H22N4O2.ClH/c1-2-12-3-5-13(6-4-12)14-9-15(21-20-14)18(23)22-10-16-17(11-22)24-8-7-19-16;/h3-6,9,16-17,19H,2,7-8,10-11H2,1H3,(H,20,21);1H/t16-,17-;/m0./s1.
What are the key properties of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride has a molecular weight of 362.86 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 154910846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).