(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

C25H28N4O3 — CID 92606606

IUPAC(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(-c2ccccc2C[C@H]2CN(C(=O)c3cn(C)nc3C)CCNC2=O)cc1
InChIInChI=1S/C25H28N4O3/c1-17-23(16-28(2)27-17)25(31)29-13-12-26-24(30)20(15-29)14-19-6-4-5-7-22(19)18-8-10-21(32-3)11-9-18/h4-11,16,20H,12-15H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyUWDHEAZZPIEXAE-FQEVSTJZSA-N
MW432.52 g/mol
LogP2.84
Rot. Bonds5

About (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92606606) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92606606
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(-c2ccccc2C[C@H]2CN(C(=O)c3cn(C)nc3C)CCNC2=O)cc1
InChIInChI=1S/C25H28N4O3/c1-17-23(16-28(2)27-17)25(31)29-13-12-26-24(30)20(15-29)14-19-6-4-5-7-22(19)18-8-10-21(32-3)11-9-18/h4-11,16,20H,12-15H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyUWDHEAZZPIEXAE-FQEVSTJZSA-N
XLogP2.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92606606) is (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is COc1ccc(-c2ccccc2C[C@H]2CN(C(=O)c3cn(C)nc3C)CCNC2=O)cc1.
What is the InChIKey of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is UWDHEAZZPIEXAE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-23(16-28(2)27-17)25(31)29-13-12-26-24(30)20(15-29)14-19-6-4-5-7-22(19)18-8-10-21(32-3)11-9-18/h4-11,16,20H,12-15H2,1-3H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 432.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92606606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).