(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

C19H23N3O2 — CID 154568245

IUPAC(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)C1(C)COC1)CC2
InChIInChI=1S/C19H23N3O2/c1-19(12-24-13-19)18(23)22-10-8-15-16(9-11-22)20-21(2)17(15)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
InChIKeyNUHTZCNCEGFACG-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.05
Rot. Bonds2

About (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (PubChem CID 154568245) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
PubChem CID154568245
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)C1(C)COC1)CC2
InChIInChI=1S/C19H23N3O2/c1-19(12-24-13-19)18(23)22-10-8-15-16(9-11-22)20-21(2)17(15)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
InChIKeyNUHTZCNCEGFACG-UHFFFAOYSA-N
XLogP2.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The IUPAC name of (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (CID 154568245) is (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.
What is the SMILES notation for (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The canonical SMILES for (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is Cn1nc2c(c1-c1ccccc1)CCN(C(=O)C1(C)COC1)CC2.
What is the InChIKey of (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The InChIKey is NUHTZCNCEGFACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(12-24-13-19)18(23)22-10-8-15-16(9-11-22)20-21(2)17(15)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3.
What are the key properties of (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is sourced from PubChem (CID 154568245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).