[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C21H33FN4O — CID 165417324

IUPAC[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCN1C[C@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)CC[C@H](N(C)C)C1
InChIInChI=1S/C21H33FN4O/c1-23(2)20-8-7-18(15-24(3)16-20)21(27)26-11-9-25(10-12-26)14-17-5-4-6-19(22)13-17/h4-6,13,18,20H,7-12,14-16H2,1-3H3/t18-,20+/m1/s1
InChIKeyFAANSCMMNJTYJA-QUCCMNQESA-N
MW376.52 g/mol
LogP1.74
Rot. Bonds4

About [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 165417324) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID165417324
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCN1C[C@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)CC[C@H](N(C)C)C1
InChIInChI=1S/C21H33FN4O/c1-23(2)20-8-7-18(15-24(3)16-20)21(27)26-11-9-25(10-12-26)14-17-5-4-6-19(22)13-17/h4-6,13,18,20H,7-12,14-16H2,1-3H3/t18-,20+/m1/s1
InChIKeyFAANSCMMNJTYJA-QUCCMNQESA-N
XLogP1.74
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 165422363
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335916
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 155937921
1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone
CID 165418773
2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56903187
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 165425496
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
CID 165420728
1-[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349333

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 165417324) is [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is CN1C[C@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)CC[C@H](N(C)C)C1.
What is the InChIKey of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is FAANSCMMNJTYJA-QUCCMNQESA-N. The full InChI is InChI=1S/C21H33FN4O/c1-23(2)20-8-7-18(15-24(3)16-20)21(27)26-11-9-25(10-12-26)14-17-5-4-6-19(22)13-17/h4-6,13,18,20H,7-12,14-16H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 376.52 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 165417324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).