[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone

C21H25F2N3O — CID 95476377

IUPAC[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCC(C)[C@H]1CN(C(=O)c2ccc(F)cn2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H25F2N3O/c1-15(2)20-14-26(21(27)19-9-8-18(23)12-24-19)11-3-10-25(20)13-16-4-6-17(22)7-5-16/h4-9,12,15,20H,3,10-11,13-14H2,1-2H3/t20-/m1/s1
InChIKeyXWKHWTKVRMJWBM-HXUWFJFHSA-N
MW373.45 g/mol
LogP3.73
Rot. Bonds4

About [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone

[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 95476377) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID95476377
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCC(C)[C@H]1CN(C(=O)c2ccc(F)cn2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H25F2N3O/c1-15(2)20-14-26(21(27)19-9-8-18(23)12-24-19)11-3-10-25(20)13-16-4-6-17(22)7-5-16/h4-9,12,15,20H,3,10-11,13-14H2,1-2H3/t20-/m1/s1
InChIKeyXWKHWTKVRMJWBM-HXUWFJFHSA-N
XLogP3.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95543467
(4,6-dimethyl-3-pyridinyl)-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95435579
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 95476877
[(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
5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
CID 56892006
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 95549246
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 95476377) is [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone is CC(C)[C@H]1CN(C(=O)c2ccc(F)cn2)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is XWKHWTKVRMJWBM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-15(2)20-14-26(21(27)19-9-8-18(23)12-24-19)11-3-10-25(20)13-16-4-6-17(22)7-5-16/h4-9,12,15,20H,3,10-11,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 373.45 g/mol, XLogP of 3.73, 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]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 95476377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).