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

C26H29FN4O2 — CID 110230658

IUPAC6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C26H29FN4O2/c1-3-14-30-15-16-31(26(33)24-12-13-28-29(24)2)18-21(25(30)32)17-19-8-10-20(11-9-19)22-6-4-5-7-23(22)27/h4-13,21H,3,14-18H2,1-2H3
InChIKeySYWDUHCPYYIPSR-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.78
Rot. Bonds6

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

6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one (PubChem CID 110230658) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
PubChem CID110230658
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C26H29FN4O2/c1-3-14-30-15-16-31(26(33)24-12-13-28-29(24)2)18-21(25(30)32)17-19-8-10-20(11-9-19)22-6-4-5-7-23(22)27/h4-13,21H,3,14-18H2,1-2H3
InChIKeySYWDUHCPYYIPSR-UHFFFAOYSA-N
XLogP3.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110076090
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587167
4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110229987
(6S)-1-(2-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92566250
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92601606
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155983803

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one (CID 110230658) is 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccnn2C)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O.
What is the InChIKey of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
The InChIKey is SYWDUHCPYYIPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-14-30-15-16-31(26(33)24-12-13-28-29(24)2)18-21(25(30)32)17-19-8-10-20(11-9-19)22-6-4-5-7-23(22)27/h4-13,21H,3,14-18H2,1-2H3.
What are the key properties of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one has a molecular weight of 448.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110230658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).