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

C15H21ClFN3O2 — CID 119282099

IUPAC(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C15H20FN3O2.ClH/c1-11(17)14(20)18-7-2-8-19(10-9-18)15(21)12-3-5-13(16)6-4-12;/h3-6,11H,2,7-10,17H2,1H3;1H/t11-;/m0./s1
InChIKeyVAFFBZXHWHBBKW-MERQFXBCSA-N
MW329.80 g/mol
LogP1.27
Rot. Bonds2

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

(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119282099) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119282099
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Name(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C15H20FN3O2.ClH/c1-11(17)14(20)18-7-2-8-19(10-9-18)15(21)12-3-5-13(16)6-4-12;/h3-6,11H,2,7-10,17H2,1H3;1H/t11-;/m0./s1
InChIKeyVAFFBZXHWHBBKW-MERQFXBCSA-N
XLogP1.27
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
4-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120559897
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
CID 167757594
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(2S)-2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484456
2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484454
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119282099) is (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is C[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is VAFFBZXHWHBBKW-MERQFXBCSA-N. The full InChI is InChI=1S/C15H20FN3O2.ClH/c1-11(17)14(20)18-7-2-8-19(10-9-18)15(21)12-3-5-13(16)6-4-12;/h3-6,11H,2,7-10,17H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 329.80 g/mol, XLogP of 1.27, 2 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-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119282099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).