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

C21H27FN2O2 — CID 56868950

IUPAC4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)o1
InChIInChI=1S/C21H27FN2O2/c1-15(2)20-14-23(13-19-9-4-16(3)26-19)11-10-21(25)24(20)12-17-5-7-18(22)8-6-17/h4-9,15,20H,10-14H2,1-3H3
InChIKeyMEMJNFWQAWREJL-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.99
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56868950) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56868950
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)o1
InChIInChI=1S/C21H27FN2O2/c1-15(2)20-14-23(13-19-9-4-16(3)26-19)11-10-21(25)24(20)12-17-5-7-18(22)8-6-17/h4-9,15,20H,10-14H2,1-3H3
InChIKeyMEMJNFWQAWREJL-UHFFFAOYSA-N
XLogP3.99
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56868950) is 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1ccc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)o1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is MEMJNFWQAWREJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-15(2)20-14-23(13-19-9-4-16(3)26-19)11-10-21(25)24(20)12-17-5-7-18(22)8-6-17/h4-9,15,20H,10-14H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 358.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56868950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).