(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane

C20H30FN5 — CID 95550167

IUPAC(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCCn1ncnc1CN1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H30FN5/c1-4-26-20(22-15-23-26)14-24-10-5-11-25(19(13-24)16(2)3)12-17-6-8-18(21)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t19-/m0/s1
InChIKeySDGYEIHNLVSNIC-IBGZPJMESA-N
MW359.49 g/mol
LogP3.17
Rot. Bonds6

About (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane

(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane (PubChem CID 95550167) has the molecular formula C20H30FN5 and a molecular weight of 359.49 g/mol. Its IUPAC name is (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
PubChem CID95550167
Molecular FormulaC20H30FN5
Molecular Weight359.49 g/mol
Exact Mass359.25
IUPAC Name(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCCn1ncnc1CN1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H30FN5/c1-4-26-20(22-15-23-26)14-24-10-5-11-25(19(13-24)16(2)3)12-17-6-8-18(21)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t19-/m0/s1
InChIKeySDGYEIHNLVSNIC-IBGZPJMESA-N
XLogP3.17
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.17
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
3-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 95556373
(2S)-1-[(4-fluorophenyl)methyl]-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-propan-2-yl-1,4-diazepane
CID 98771720
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
(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
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol
CID 114502580
[(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]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
The IUPAC name of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane (CID 95550167) is (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane is CCn1ncnc1CN1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1.
What is the InChIKey of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
The InChIKey is SDGYEIHNLVSNIC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30FN5/c1-4-26-20(22-15-23-26)14-24-10-5-11-25(19(13-24)16(2)3)12-17-6-8-18(21)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t19-/m0/s1.
What are the key properties of (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane?
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane has a molecular weight of 359.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 95550167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).