3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C19H27FN4O — CID 95556373

IUPAC3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)no1
InChIInChI=1S/C19H27FN4O/c1-14(2)18-12-23(13-19-21-15(3)25-22-19)9-4-10-24(18)11-16-5-7-17(20)8-6-16/h5-8,14,18H,4,9-13H2,1-3H3/t18-/m0/s1
InChIKeyMKGDNCZHVAJTKE-SFHVURJKSA-N
MW346.45 g/mol
LogP3.25
Rot. Bonds5

About 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 95556373) has the molecular formula C19H27FN4O and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID95556373
Molecular FormulaC19H27FN4O
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)no1
InChIInChI=1S/C19H27FN4O/c1-14(2)18-12-23(13-19-21-15(3)25-22-19)9-4-10-24(18)11-16-5-7-17(20)8-6-16/h5-8,14,18H,4,9-13H2,1-3H3/t18-/m0/s1
InChIKeyMKGDNCZHVAJTKE-SFHVURJKSA-N
XLogP3.25
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95550167
(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane
CID 98771720
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide
CID 56872699
(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
CID 95548804
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56872835
(3S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552753
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 95552792
(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95563966
(3S)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 98758120
[(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]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 95556373) is 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)no1.
What is the InChIKey of 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is MKGDNCZHVAJTKE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27FN4O/c1-14(2)18-12-23(13-19-21-15(3)25-22-19)9-4-10-24(18)11-16-5-7-17(20)8-6-16/h5-8,14,18H,4,9-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 346.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 95556373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).