4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C20H27FN4O — CID 56866991

IUPAC4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ncc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)[nH]1
InChIInChI=1S/C20H27FN4O/c1-14(2)19-13-24(12-18-10-22-15(3)23-18)9-8-20(26)25(19)11-16-4-6-17(21)7-5-16/h4-7,10,14,19H,8-9,11-13H2,1-3H3,(H,22,23)
InChIKeyVLRODXWSAXVMIW-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.12
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56866991) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56866991
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ncc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)[nH]1
InChIInChI=1S/C20H27FN4O/c1-14(2)19-13-24(12-18-10-22-15(3)23-18)9-8-20(26)25(19)11-16-4-6-17(21)7-5-16/h4-7,10,14,19H,8-9,11-13H2,1-3H3,(H,22,23)
InChIKeyVLRODXWSAXVMIW-UHFFFAOYSA-N
XLogP3.12
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95476993
(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95558752
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
CID 95399005
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552861
(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95539488
4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871277
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95551332
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95445198
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56866991) is 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1ncc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)[nH]1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is VLRODXWSAXVMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-14(2)19-13-24(12-18-10-22-15(3)23-18)9-8-20(26)25(19)11-16-4-6-17(21)7-5-16/h4-7,10,14,19H,8-9,11-13H2,1-3H3,(H,22,23).
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 358.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56866991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).