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

C26H30N4O3 — CID 110229987

IUPAC4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccccc2-c2ccccc2OC)C1=O
InChIInChI=1S/C26H30N4O3/c1-4-29-15-16-30(26(32)23-13-14-27-28(23)2)18-20(25(29)31)17-19-9-5-6-10-21(19)22-11-7-8-12-24(22)33-3/h5-14,20H,4,15-18H2,1-3H3
InChIKeyQUIYHUFQYJYVPP-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.26
Rot. Bonds6

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

4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 110229987) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID110229987
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccccc2-c2ccccc2OC)C1=O
InChIInChI=1S/C26H30N4O3/c1-4-29-15-16-30(26(32)23-13-14-27-28(23)2)18-20(25(29)31)17-19-9-5-6-10-21(19)22-11-7-8-12-24(22)33-3/h5-14,20H,4,15-18H2,1-3H3
InChIKeyQUIYHUFQYJYVPP-UHFFFAOYSA-N
XLogP3.26
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110230647
(6R)-4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591315
1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 110229967
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230658
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
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
1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
CID 132778984
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701
4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230235

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (CID 110229987) is 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is CCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccccc2-c2ccccc2OC)C1=O.
What is the InChIKey of 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is QUIYHUFQYJYVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-29-15-16-30(26(32)23-13-14-27-28(23)2)18-20(25(29)31)17-19-9-5-6-10-21(19)22-11-7-8-12-24(22)33-3/h5-14,20H,4,15-18H2,1-3H3.
What are the key properties of 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 446.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110229987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).