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

C20H25N3O2 — CID 154563930

IUPAC(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)C1CCOCC1)CC2
InChIInChI=1S/C20H25N3O2/c1-22-18-8-12-23(20(24)16-9-13-25-14-10-16)11-7-17(18)19(21-22)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyPHKJPMQGIMSZAD-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.44
Rot. Bonds2

About (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone

(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone (PubChem CID 154563930) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
PubChem CID154563930
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)C1CCOCC1)CC2
InChIInChI=1S/C20H25N3O2/c1-22-18-8-12-23(20(24)16-9-13-25-14-10-16)11-7-17(18)19(21-22)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyPHKJPMQGIMSZAD-UHFFFAOYSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
CID 154569925
1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
CID 154566913
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383
2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)benzonitrile
CID 146040248
(5,6-dimethyl-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146038173
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone
CID 154566533
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone?
The IUPAC name of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone (CID 154563930) is (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)C1CCOCC1)CC2.
What is the InChIKey of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone?
The InChIKey is PHKJPMQGIMSZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-18-8-12-23(20(24)16-9-13-25-14-10-16)11-7-17(18)19(21-22)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3.
What are the key properties of (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone?
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone has a molecular weight of 339.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 154563930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).