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

C27H30FN3O — CID 95815509

IUPAC1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(Cc2ccccc2)C[C@H](Cc2ccccn2)C1
InChIInChI=1S/C27H30FN3O/c28-25-12-9-22(10-13-25)11-14-27(32)31-17-16-30(19-23-6-2-1-3-7-23)20-24(21-31)18-26-8-4-5-15-29-26/h1-10,12-13,15,24H,11,14,16-21H2/t24-/m0/s1
InChIKeyDQAVHNPGCGPDGC-DEOSSOPVSA-N
MW431.56 g/mol
LogP4.36
Rot. Bonds7

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

1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 95815509) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID95815509
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(Cc2ccccc2)C[C@H](Cc2ccccn2)C1
InChIInChI=1S/C27H30FN3O/c28-25-12-9-22(10-13-25)11-14-27(32)31-17-16-30(19-23-6-2-1-3-7-23)20-24(21-31)18-26-8-4-5-15-29-26/h1-10,12-13,15,24H,11,14,16-21H2/t24-/m0/s1
InChIKeyDQAVHNPGCGPDGC-DEOSSOPVSA-N
XLogP4.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one with MolForge

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Related Compounds

1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95813828
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 95815511
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415
3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 110253003
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 95815509) is 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)cc1)N1CCN(Cc2ccccc2)C[C@H](Cc2ccccn2)C1.
What is the InChIKey of 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is DQAVHNPGCGPDGC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30FN3O/c28-25-12-9-22(10-13-25)11-14-27(32)31-17-16-30(19-23-6-2-1-3-7-23)20-24(21-31)18-26-8-4-5-15-29-26/h1-10,12-13,15,24H,11,14,16-21H2/t24-/m0/s1.
What are the key properties of 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 431.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 95815509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).