(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane

C22H33FN4 — CID 95444840

IUPAC(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane
SMILESCC(C)[C@H]1CN(Cc2cncn2C(C)C)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H33FN4/c1-17(2)22-15-25(14-21-12-24-16-27(21)18(3)4)10-5-11-26(22)13-19-6-8-20(23)9-7-19/h6-9,12,16-18,22H,5,10-11,13-15H2,1-4H3/t22-/m1/s1
InChIKeyMAJAASZAENFQTR-JOCHJYFZSA-N
MW372.53 g/mol
LogP4.34
Rot. Bonds6

About (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane

(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane (PubChem CID 95444840) has the molecular formula C22H33FN4 and a molecular weight of 372.53 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane
PubChem CID95444840
Molecular FormulaC22H33FN4
Molecular Weight372.53 g/mol
Exact Mass372.27
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane
SMILESCC(C)[C@H]1CN(Cc2cncn2C(C)C)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H33FN4/c1-17(2)22-15-25(14-21-12-24-16-27(21)18(3)4)10-5-11-26(22)13-19-6-8-20(23)9-7-19/h6-9,12,16-18,22H,5,10-11,13-15H2,1-4H3/t22-/m1/s1
InChIKeyMAJAASZAENFQTR-JOCHJYFZSA-N
XLogP4.34
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane
CID 98771720
3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 95556373
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95550167
(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95563966
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
[(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
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-4-imidazol-1-ylbutan-1-one
CID 95549518
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95709171
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95502673

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane (CID 95444840) is (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane is CC(C)[C@H]1CN(Cc2cncn2C(C)C)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is MAJAASZAENFQTR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H33FN4/c1-17(2)22-15-25(14-21-12-24-16-27(21)18(3)4)10-5-11-26(22)13-19-6-8-20(23)9-7-19/h6-9,12,16-18,22H,5,10-11,13-15H2,1-4H3/t22-/m1/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane?
(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 372.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 95444840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).