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

C23H35FN4 — CID 98771720

IUPAC(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane
SMILESCC(C)Cn1cncc1CN1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C23H35FN4/c1-18(2)13-28-17-25-12-22(28)15-26-10-5-11-27(23(16-26)19(3)4)14-20-6-8-21(24)9-7-20/h6-9,12,17-19,23H,5,10-11,13-16H2,1-4H3/t23-/m1/s1
InChIKeyAJRXRYYAZWTFHU-HSZRJFAPSA-N
MW386.56 g/mol
LogP4.41
Rot. Bonds7

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

(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane (PubChem CID 98771720) has the molecular formula C23H35FN4 and a molecular weight of 386.56 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane
PubChem CID98771720
Molecular FormulaC23H35FN4
Molecular Weight386.56 g/mol
Exact Mass386.28
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane
SMILESCC(C)Cn1cncc1CN1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C23H35FN4/c1-18(2)13-28-17-25-12-22(28)15-26-10-5-11-27(23(16-26)19(3)4)14-20-6-8-21(24)9-7-20/h6-9,12,17-19,23H,5,10-11,13-16H2,1-4H3/t23-/m1/s1
InChIKeyAJRXRYYAZWTFHU-HSZRJFAPSA-N
XLogP4.41
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-diazepane
CID 95444840
3-[2-(4-fluorophenyl)ethyl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]piperidine
CID 56906309
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
1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]piperidine-3-carbonitrile
CID 135098483
(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95563966
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
3-[(4-fluorophenyl)methyl]-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidine
CID 91829440
[(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane (CID 98771720) is (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane is CC(C)Cn1cncc1CN1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane?
The InChIKey is AJRXRYYAZWTFHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H35FN4/c1-18(2)13-28-17-25-12-22(28)15-26-10-5-11-27(23(16-26)19(3)4)14-20-6-8-21(24)9-7-20/h6-9,12,17-19,23H,5,10-11,13-16H2,1-4H3/t23-/m1/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane?
(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane has a molecular weight of 386.56 g/mol, XLogP of 4.41, 7 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]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 98771720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).