4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

C23H26N4O2 — CID 26352505

IUPAC4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(Cc3cn[nH]c3-c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C23H26N4O2/c1-29-21-9-7-18(8-10-21)16-27-14-13-26(12-11-22(27)28)17-20-15-24-25-23(20)19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25)
InChIKeySQBSCKDXMYBEAK-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.32
Rot. Bonds6

About 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 26352505) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID26352505
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(Cc3cn[nH]c3-c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C23H26N4O2/c1-29-21-9-7-18(8-10-21)16-27-14-13-26(12-11-22(27)28)17-20-15-24-25-23(20)19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25)
InChIKeySQBSCKDXMYBEAK-UHFFFAOYSA-N
XLogP3.32
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
CID 42169864
1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26283362
7-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-7-azaspiro[3.5]nonane
CID 135106659
(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770498
1-ethyl-4-methoxybenzene;(5-phenyl-1H-pyrazol-4-yl)methanamine
CID 143794069
methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3302581
1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133065892
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
6-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911314
6-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942866
6-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911308
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one (CID 26352505) is 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCN(Cc3cn[nH]c3-c3ccccc3)CCC2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is SQBSCKDXMYBEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-29-21-9-7-18(8-10-21)16-27-14-13-26(12-11-22(27)28)17-20-15-24-25-23(20)19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one?
4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 390.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26352505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).