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

C20H26FN3O2 — CID 56869070

IUPAC4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)co1
InChIInChI=1S/C20H26FN3O2/c1-14(2)19-12-23(11-18-13-26-15(3)22-18)9-8-20(25)24(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3
InChIKeyBLYRADLVJBLZII-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.38
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56869070) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56869070
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)co1
InChIInChI=1S/C20H26FN3O2/c1-14(2)19-12-23(11-18-13-26-15(3)22-18)9-8-20(25)24(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3
InChIKeyBLYRADLVJBLZII-UHFFFAOYSA-N
XLogP3.38
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56869070) is 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1nc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)co1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is BLYRADLVJBLZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-14(2)19-12-23(11-18-13-26-15(3)22-18)9-8-20(25)24(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 359.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56869070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).