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

C18H26FN3O2 — CID 119710608

IUPAC(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H26FN3O2/c1-13(2)11-16(20)18(24)22-8-4-7-21(9-10-22)17(23)14-5-3-6-15(19)12-14/h3,5-6,12-13,16H,4,7-11,20H2,1-2H3/t16-/m0/s1
InChIKeyKBPCLIIFVZHAJJ-INIZCTEOSA-N
MW335.42 g/mol
LogP1.87
Rot. Bonds4

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

(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one (PubChem CID 119710608) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
PubChem CID119710608
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H26FN3O2/c1-13(2)11-16(20)18(24)22-8-4-7-21(9-10-22)17(23)14-5-3-6-15(19)12-14/h3,5-6,12-13,16H,4,7-11,20H2,1-2H3/t16-/m0/s1
InChIKeyKBPCLIIFVZHAJJ-INIZCTEOSA-N
XLogP1.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120985449
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731
(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119756666
3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119710239
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one (CID 119710608) is (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The InChIKey is KBPCLIIFVZHAJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-13(2)11-16(20)18(24)22-8-4-7-21(9-10-22)17(23)14-5-3-6-15(19)12-14/h3,5-6,12-13,16H,4,7-11,20H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one has a molecular weight of 335.42 g/mol, XLogP of 1.87, 4 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-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 119710608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).