3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

C25H27FN4O — CID 95815511

IUPAC3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(c2ccccc2)C[C@H](Cc2cnccn2)C1
InChIInChI=1S/C25H27FN4O/c26-22-9-6-20(7-10-22)8-11-25(31)30-15-14-29(24-4-2-1-3-5-24)18-21(19-30)16-23-17-27-12-13-28-23/h1-7,9-10,12-13,17,21H,8,11,14-16,18-19H2/t21-/m0/s1
InChIKeyXGTCELURTGWLJM-NRFANRHFSA-N
MW418.52 g/mol
LogP3.76
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 95815511) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID95815511
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(c2ccccc2)C[C@H](Cc2cnccn2)C1
InChIInChI=1S/C25H27FN4O/c26-22-9-6-20(7-10-22)8-11-25(31)30-15-14-29(24-4-2-1-3-5-24)18-21(19-30)16-23-17-27-12-13-28-23/h1-7,9-10,12-13,17,21H,8,11,14-16,18-19H2/t21-/m0/s1
InChIKeyXGTCELURTGWLJM-NRFANRHFSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 110252411
1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815509
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110252431
N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 95815469
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25279991
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368
2-[1-[3-(4-fluorophenyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604563
1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95813828
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 164688508

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 95815511) is 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccc(F)cc1)N1CCN(c2ccccc2)C[C@H](Cc2cnccn2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is XGTCELURTGWLJM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN4O/c26-22-9-6-20(7-10-22)8-11-25(31)30-15-14-29(24-4-2-1-3-5-24)18-21(19-30)16-23-17-27-12-13-28-23/h1-7,9-10,12-13,17,21H,8,11,14-16,18-19H2/t21-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 418.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 95815511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).