6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride

C20H30Cl2N4O — CID 154924033

IUPAC6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride
SMILESCl.Cl.Cn1nc2c(c1-c1ccccc1)CCN(CC1CNCCOC1)CC2
InChIInChI=1S/C20H28N4O.2ClH/c1-23-20(17-5-3-2-4-6-17)18-7-10-24(11-8-19(18)22-23)14-16-13-21-9-12-25-15-16;;/h2-6,16,21H,7-15H2,1H3;2*1H
InChIKeyLEHIPWYCHKXCNS-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.57
Rot. Bonds3

About 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride

6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride (PubChem CID 154924033) has the molecular formula C20H30Cl2N4O and a molecular weight of 413.39 g/mol. Its IUPAC name is 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride.

Molecular Properties

Compound Name6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride
PubChem CID154924033
Molecular FormulaC20H30Cl2N4O
Molecular Weight413.39 g/mol
Exact Mass412.18
IUPAC Name6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride
SMILESCl.Cl.Cn1nc2c(c1-c1ccccc1)CCN(CC1CNCCOC1)CC2
InChIInChI=1S/C20H28N4O.2ClH/c1-23-20(17-5-3-2-4-6-17)18-7-10-24(11-8-19(18)22-23)14-16-13-21-9-12-25-15-16;;/h2-6,16,21H,7-15H2,1H3;2*1H
InChIKeyLEHIPWYCHKXCNS-UHFFFAOYSA-N
XLogP2.57
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride?
The IUPAC name of 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride (CID 154924033) is 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride.
What is the SMILES notation for 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride?
The canonical SMILES for 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride is Cl.Cl.Cn1nc2c(c1-c1ccccc1)CCN(CC1CNCCOC1)CC2.
What is the InChIKey of 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride?
The InChIKey is LEHIPWYCHKXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.2ClH/c1-23-20(17-5-3-2-4-6-17)18-7-10-24(11-8-19(18)22-23)14-16-13-21-9-12-25-15-16;;/h2-6,16,21H,7-15H2,1H3;2*1H.
What are the key properties of 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride?
6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,4-oxazepane;dihydrochloride is sourced from PubChem (CID 154924033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).