5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile

C22H25FN4O — CID 56892006

IUPAC5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
SMILESCC(C)C1CN(C(=O)c2ccc(C#N)nc2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c1-16(2)21-15-27(22(28)18-6-9-20(12-24)25-13-18)11-3-10-26(21)14-17-4-7-19(23)8-5-17/h4-9,13,16,21H,3,10-11,14-15H2,1-2H3
InChIKeyCSWFQFVMIQYPRB-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.47
Rot. Bonds4

About 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile

5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 56892006) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
PubChem CID56892006
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
SMILESCC(C)C1CN(C(=O)c2ccc(C#N)nc2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c1-16(2)21-15-27(22(28)18-6-9-20(12-24)25-13-18)11-3-10-26(21)14-17-4-7-19(23)8-5-17/h4-9,13,16,21H,3,10-11,14-15H2,1-2H3
InChIKeyCSWFQFVMIQYPRB-UHFFFAOYSA-N
XLogP3.47
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[(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-fluoro-2-pyridinyl)methanone
CID 95476377
(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]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
[(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
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994
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
[(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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile (CID 56892006) is 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile is CC(C)C1CN(C(=O)c2ccc(C#N)nc2)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is CSWFQFVMIQYPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-16(2)21-15-27(22(28)18-6-9-20(12-24)25-13-18)11-3-10-26(21)14-17-4-7-19(23)8-5-17/h4-9,13,16,21H,3,10-11,14-15H2,1-2H3.
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile?
5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 380.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 56892006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).