2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone

C16H18FN3O — CID 92566458

IUPAC2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCn1ncc2c1CCCN(C(=O)Cc1ccccc1F)C2
InChIInChI=1S/C16H18FN3O/c1-19-15-7-4-8-20(11-13(15)10-18-19)16(21)9-12-5-2-3-6-14(12)17/h2-3,5-6,10H,4,7-9,11H2,1H3
InChIKeyPZHGZOQIFNKGNM-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.08
Rot. Bonds2

About 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone

2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 92566458) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID92566458
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCn1ncc2c1CCCN(C(=O)Cc1ccccc1F)C2
InChIInChI=1S/C16H18FN3O/c1-19-15-7-4-8-20(11-13(15)10-18-19)16(21)9-12-5-2-3-6-14(12)17/h2-3,5-6,10H,4,7-9,11H2,1H3
InChIKeyPZHGZOQIFNKGNM-UHFFFAOYSA-N
XLogP2.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 95857705
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128717290
2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
CID 166431943
1-[2-[(2S)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2-fluorophenyl)ethanone
CID 92549226
N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
CID 126820459
(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 122152811
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
2-(2-fluorophenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92572516
2-(2-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethanone
CID 173160749
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136534570
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (CID 92566458) is 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is Cn1ncc2c1CCCN(C(=O)Cc1ccccc1F)C2.
What is the InChIKey of 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is PZHGZOQIFNKGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-19-15-7-4-8-20(11-13(15)10-18-19)16(21)9-12-5-2-3-6-14(12)17/h2-3,5-6,10H,4,7-9,11H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 287.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 92566458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).