2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone

C19H31N3O2 — CID 166279739

IUPAC2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCn1ncc2c1CC(C)(C)CN(C(=O)CC1OCCCC1(C)C)C2
InChIInChI=1S/C19H31N3O2/c1-18(2)10-15-14(11-20-21(15)5)12-22(13-18)17(23)9-16-19(3,4)7-6-8-24-16/h11,16H,6-10,12-13H2,1-5H3
InChIKeyXZHIMQPGRRTFSS-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.93
Rot. Bonds2

About 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone

2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 166279739) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID166279739
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCn1ncc2c1CC(C)(C)CN(C(=O)CC1OCCCC1(C)C)C2
InChIInChI=1S/C19H31N3O2/c1-18(2)10-15-14(11-20-21(15)5)12-22(13-18)17(23)9-16-19(3,4)7-6-8-24-16/h11,16H,6-10,12-13H2,1-5H3
InChIKeyXZHIMQPGRRTFSS-UHFFFAOYSA-N
XLogP2.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone (CID 166279739) is 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone is Cn1ncc2c1CC(C)(C)CN(C(=O)CC1OCCCC1(C)C)C2.
What is the InChIKey of 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is XZHIMQPGRRTFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-18(2)10-15-14(11-20-21(15)5)12-22(13-18)17(23)9-16-19(3,4)7-6-8-24-16/h11,16H,6-10,12-13H2,1-5H3.
What are the key properties of 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxan-2-yl)-1-(1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 166279739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).