[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C21H26FN3O — CID 95476877

IUPAC[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)[C@H]1CN(C(=O)c2cccnc2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O/c1-16(2)20-15-25(21(26)18-5-3-10-23-13-18)12-4-11-24(20)14-17-6-8-19(22)9-7-17/h3,5-10,13,16,20H,4,11-12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyDGRKAEMEGGKCSW-HXUWFJFHSA-N
MW355.46 g/mol
LogP3.59
Rot. Bonds4

About [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 95476877) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID95476877
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)[C@H]1CN(C(=O)c2cccnc2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O/c1-16(2)20-15-25(21(26)18-5-3-10-23-13-18)12-4-11-24(20)14-17-6-8-19(22)9-7-17/h3,5-10,13,16,20H,4,11-12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyDGRKAEMEGGKCSW-HXUWFJFHSA-N
XLogP3.59
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 95539436
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95502673
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994
5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
CID 56892006
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 56872303
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 95552792
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95709171
(4,6-dimethyl-3-pyridinyl)-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95435579

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 95476877) is [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is CC(C)[C@H]1CN(C(=O)c2cccnc2)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is DGRKAEMEGGKCSW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-16(2)20-15-25(21(26)18-5-3-10-23-13-18)12-4-11-24(20)14-17-6-8-19(22)9-7-17/h3,5-10,13,16,20H,4,11-12,14-15H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 355.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 95476877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).