(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C23H26N6O3 — CID 136892325

IUPAC(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C23H26N6O3/c1-2-10-28-11-12-29(22(31)20-25-23(32)27-26-20)15-19(21(28)30)13-16-5-7-17(8-6-16)18-4-3-9-24-14-18/h3-9,14,19H,2,10-13,15H2,1H3,(H2,25,26,27,32)/t19-/m0/s1
InChIKeyDOQSHAIQZYYZTG-IBGZPJMESA-N
MW434.50 g/mol
LogP1.71
Rot. Bonds6

About (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 136892325) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID136892325
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C23H26N6O3/c1-2-10-28-11-12-29(22(31)20-25-23(32)27-26-20)15-19(21(28)30)13-16-5-7-17(8-6-16)18-4-3-9-24-14-18/h3-9,14,19H,2,10-13,15H2,1H3,(H2,25,26,27,32)/t19-/m0/s1
InChIKeyDOQSHAIQZYYZTG-IBGZPJMESA-N
XLogP1.71
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
(6R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136774828
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591330
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110076090
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 136892325) is (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O.
What is the InChIKey of (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is DOQSHAIQZYYZTG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N6O3/c1-2-10-28-11-12-29(22(31)20-25-23(32)27-26-20)15-19(21(28)30)13-16-5-7-17(8-6-16)18-4-3-9-24-14-18/h3-9,14,19H,2,10-13,15H2,1H3,(H2,25,26,27,32)/t19-/m0/s1.
What are the key properties of (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 434.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 136892325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).