2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

C18H25ClFN3O2 — CID 119710361

IUPAC2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CNCC1CC1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3O2.ClH/c19-16-6-4-15(5-7-16)18(24)22-9-1-8-21(10-11-22)17(23)13-20-12-14-2-3-14;/h4-7,14,20H,1-3,8-13H2;1H
InChIKeySEYSSMGYXBTNGE-UHFFFAOYSA-N
MW369.87 g/mol
LogP1.92
Rot. Bonds5

About 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (PubChem CID 119710361) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
PubChem CID119710361
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC Name2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CNCC1CC1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3O2.ClH/c19-16-6-4-15(5-7-16)18(24)22-9-1-8-21(10-11-22)17(23)13-20-12-14-2-3-14;/h4-7,14,20H,1-3,8-13H2;1H
InChIKeySEYSSMGYXBTNGE-UHFFFAOYSA-N
XLogP1.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 119710362
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119710383
2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119738846
2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119799622
1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride
CID 119399355
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
2-(cyclopropylmethylamino)-1-[4-(2,5-difluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119887886
1-[2-(cyclopropylmethylamino)acetyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119768106
4-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120559897
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
2-(cyclopropylmethylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826997

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (CID 119710361) is 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is Cl.O=C(CNCC1CC1)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The InChIKey is SEYSSMGYXBTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.ClH/c19-16-6-4-15(5-7-16)18(24)22-9-1-8-21(10-11-22)17(23)13-20-12-14-2-3-14;/h4-7,14,20H,1-3,8-13H2;1H.
What are the key properties of 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride has a molecular weight of 369.87 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119710361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).