[3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C21H24FN3O2 — CID 134080876

IUPAC[3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C1CNNC1c1ccccc1F)CC2
InChIInChI=1S/C21H24FN3O2/c1-27-16-7-6-14-8-10-25(11-9-15(14)12-16)21(26)18-13-23-24-20(18)17-4-2-3-5-19(17)22/h2-7,12,18,20,23-24H,8-11,13H2,1H3
InChIKeyQOYDIMOPTCJUTD-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.23
Rot. Bonds3

About [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

[3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 134080876) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name[3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID134080876
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name[3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C1CNNC1c1ccccc1F)CC2
InChIInChI=1S/C21H24FN3O2/c1-27-16-7-6-14-8-10-25(11-9-15(14)12-16)21(26)18-13-23-24-20(18)17-4-2-3-5-19(17)22/h2-7,12,18,20,23-24H,8-11,13H2,1H3
InChIKeyQOYDIMOPTCJUTD-UHFFFAOYSA-N
XLogP2.23
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 119182591
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate
CID 72885038
(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[(2S)-4-methylmorpholin-2-yl]methanone
CID 129353319
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
1-[4-[3-(4-fluorophenyl)pyrazolidine-4-carbonyl]piperazin-1-yl]ethanone
CID 134057149
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[2-(2-fluorophenyl)cyclopropyl]methanone
CID 55474132
(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone
CID 42804797

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 134080876) is [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is COc1ccc2c(c1)CCN(C(=O)C1CNNC1c1ccccc1F)CC2.
What is the InChIKey of [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is QOYDIMOPTCJUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-27-16-7-6-14-8-10-25(11-9-15(14)12-16)21(26)18-13-23-24-20(18)17-4-2-3-5-19(17)22/h2-7,12,18,20,23-24H,8-11,13H2,1H3.
What are the key properties of [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
[3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 369.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)pyrazolidin-4-yl]-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 134080876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).