(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride

C17H25ClFN3O2 — CID 119282161

IUPAC(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1.Cl
InChIInChI=1S/C17H24FN3O2.ClH/c1-12(2)15(19)17(23)21-9-5-8-20(10-11-21)16(22)13-6-3-4-7-14(13)18;/h3-4,6-7,12,15H,5,8-11,19H2,1-2H3;1H/t15-;/m0./s1
InChIKeyCWCJDRABRODBAU-RSAXXLAASA-N
MW357.86 g/mol
LogP1.91
Rot. Bonds3

About (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride (PubChem CID 119282161) has the molecular formula C17H25ClFN3O2 and a molecular weight of 357.86 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
PubChem CID119282161
Molecular FormulaC17H25ClFN3O2
Molecular Weight357.86 g/mol
Exact Mass357.16
IUPAC Name(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1.Cl
InChIInChI=1S/C17H24FN3O2.ClH/c1-12(2)15(19)17(23)21-9-5-8-20(10-11-21)16(22)13-6-3-4-7-14(13)18;/h3-4,6-7,12,15H,5,8-11,19H2,1-2H3;1H/t15-;/m0./s1
InChIKeyCWCJDRABRODBAU-RSAXXLAASA-N
XLogP1.91
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 78850383
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78850062
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one
CID 155997160
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 78898732
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850149
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride (CID 119282161) is (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride is CC(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is CWCJDRABRODBAU-RSAXXLAASA-N. The full InChI is InChI=1S/C17H24FN3O2.ClH/c1-12(2)15(19)17(23)21-9-5-8-20(10-11-21)16(22)13-6-3-4-7-14(13)18;/h3-4,6-7,12,15H,5,8-11,19H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 357.86 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119282161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).