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

C21H23F2N3O2 — CID 56863921

IUPAC4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)c2ccc(F)cn2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H23F2N3O2/c1-14(2)19-13-25(21(28)18-8-7-17(23)11-24-18)10-9-20(27)26(19)12-15-3-5-16(22)6-4-15/h3-8,11,14,19H,9-10,12-13H2,1-2H3
InChIKeyPKNDDZCYLMFUCB-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.26
Rot. Bonds4

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

4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56863921) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56863921
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)c2ccc(F)cn2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H23F2N3O2/c1-14(2)19-13-25(21(28)18-8-7-17(23)11-24-18)10-9-20(27)26(19)12-15-3-5-16(22)6-4-15/h3-8,11,14,19H,9-10,12-13H2,1-2H3
InChIKeyPKNDDZCYLMFUCB-UHFFFAOYSA-N
XLogP3.26
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.26
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-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56863921) is 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(C(=O)c2ccc(F)cn2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is PKNDDZCYLMFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-14(2)19-13-25(21(28)18-8-7-17(23)11-24-18)10-9-20(27)26(19)12-15-3-5-16(22)6-4-15/h3-8,11,14,19H,9-10,12-13H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-(5-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 387.43 g/mol, XLogP of 3.26, 4 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-fluoropyridine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56863921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).