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N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide

C21H24FN3O3 — CID 132972596

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESCN1CCN(C(=O)NCc2ccc(OCc3ccccc3F)cc2)CCC1=O
InChIInChI=1S/C21H24FN3O3/c1-24-12-13-25(11-10-20(24)26)21(27)23-14-16-6-8-18(9-7-16)28-15-17-4-2-3-5-19(17)22/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyBBVZNRBJLJBMTG-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.78
Rot. Bonds5

About N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide

N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 132972596) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID132972596
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESCN1CCN(C(=O)NCc2ccc(OCc3ccccc3F)cc2)CCC1=O
InChIInChI=1S/C21H24FN3O3/c1-24-12-13-25(11-10-20(24)26)21(27)23-14-16-6-8-18(9-7-16)28-15-17-4-2-3-5-19(17)22/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyBBVZNRBJLJBMTG-UHFFFAOYSA-N
XLogP2.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide (CID 132972596) is N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide is CN1CCN(C(=O)NCc2ccc(OCc3ccccc3F)cc2)CCC1=O.
What is the InChIKey of N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is BBVZNRBJLJBMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-24-12-13-25(11-10-20(24)26)21(27)23-14-16-6-8-18(9-7-16)28-15-17-4-2-3-5-19(17)22/h2-9H,10-15H2,1H3,(H,23,27).
What are the key properties of N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide?
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 132972596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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