(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

C26H31N5O2 — CID 92587209

IUPAC(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)Cn2cc(C)nn2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-3-13-29-14-15-30(25(32)19-31-17-20(2)27-28-31)18-23(26(29)33)16-22-11-7-8-12-24(22)21-9-5-4-6-10-21/h4-12,17,23H,3,13-16,18-19H2,1-2H3/t23-/m1/s1
InChIKeyYFYUCHRJQDEHKL-HSZRJFAPSA-N
MW445.57 g/mol
LogP3.19
Rot. Bonds7

About (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 92587209) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID92587209
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)Cn2cc(C)nn2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-3-13-29-14-15-30(25(32)19-31-17-20(2)27-28-31)18-23(26(29)33)16-22-11-7-8-12-24(22)21-9-5-4-6-10-21/h4-12,17,23H,3,13-16,18-19H2,1-2H3/t23-/m1/s1
InChIKeyYFYUCHRJQDEHKL-HSZRJFAPSA-N
XLogP3.19
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 92591558
(6R)-6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 92587217
6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230248
1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110076098
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
1-(1H-imidazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155987386
1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155983803
(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
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110123369
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 92587209) is (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)Cn2cc(C)nn2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is YFYUCHRJQDEHKL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-13-29-14-15-30(25(32)19-31-17-20(2)27-28-31)18-23(26(29)33)16-22-11-7-8-12-24(22)21-9-5-4-6-10-21/h4-12,17,23H,3,13-16,18-19H2,1-2H3/t23-/m1/s1.
What are the key properties of (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 445.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 92587209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).