(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one

C26H31N5O2 — CID 92591558

IUPAC(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)Cn2cc(C)nn2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-4-29-13-14-30(25(32)18-31-16-20(3)27-28-31)17-23(26(29)33)15-22-7-5-6-8-24(22)21-11-9-19(2)10-12-21/h5-12,16,23H,4,13-15,17-18H2,1-3H3/t23-/m0/s1
InChIKeyFQBSBXRQJSEHMU-QHCPKHFHSA-N
MW445.57 g/mol
LogP3.11
Rot. Bonds6

About (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one

(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one (PubChem CID 92591558) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
PubChem CID92591558
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)Cn2cc(C)nn2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-4-29-13-14-30(25(32)18-31-16-20(3)27-28-31)17-23(26(29)33)15-22-7-5-6-8-24(22)21-11-9-19(2)10-12-21/h5-12,16,23H,4,13-15,17-18H2,1-3H3/t23-/m0/s1
InChIKeyFQBSBXRQJSEHMU-QHCPKHFHSA-N
XLogP3.11
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92587209
1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110123369
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
CID 132779004
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701
3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide
CID 110091708
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230228
(6S)-4-ethyl-6-[(2-phenylphenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 92591610
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
CID 92587200
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718
4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230235
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124974078

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one (CID 92591558) is (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)Cn2cc(C)nn2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one?
The InChIKey is FQBSBXRQJSEHMU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-29-13-14-30(25(32)18-31-16-20(3)27-28-31)17-23(26(29)33)15-22-7-5-6-8-24(22)21-11-9-19(2)10-12-21/h5-12,16,23H,4,13-15,17-18H2,1-3H3/t23-/m0/s1.
What are the key properties of (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one?
(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one has a molecular weight of 445.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).