N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide

C15H19F2N3O3 — CID 95762713

IUPACN-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNC(=O)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2N3O3/c1-10(11-2-4-12(5-3-11)23-14(16)17)19-15(22)20-8-6-13(21)18-7-9-20/h2-5,10,14H,6-9H2,1H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyUDSHROCLDLPDIY-JTQLQIEISA-N
MW327.33 g/mol
LogP1.88
Rot. Bonds4

About N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 95762713) has the molecular formula C15H19F2N3O3 and a molecular weight of 327.33 g/mol. Its IUPAC name is N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID95762713
Molecular FormulaC15H19F2N3O3
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC NameN-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNC(=O)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2N3O3/c1-10(11-2-4-12(5-3-11)23-14(16)17)19-15(22)20-8-6-13(21)18-7-9-20/h2-5,10,14H,6-9H2,1H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyUDSHROCLDLPDIY-JTQLQIEISA-N
XLogP1.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 95977879
4-cyano-N-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]piperidine-1-carboxamide
CID 94871502
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethoxypiperidine-1-carboxamide
CID 51091257
1-[2-[1-[4-(difluoromethoxy)phenyl]ethylamino]acetyl]imidazolidin-2-one
CID 102553814
1-[2-[[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]acetyl]imidazolidin-2-one
CID 99776660
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95598616
N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide
CID 102420042
N-(1-phenylethyl)piperazine-1-carboxamide
CID 22011928
4-(hydroxymethyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]piperidine-1-carboxamide
CID 110896098
1-[(2R)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]propanoyl]imidazolidin-2-one
CID 8830970
N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 39991399

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 95762713) is N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide is C[C@H](NC(=O)N1CCNC(=O)CC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is UDSHROCLDLPDIY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F2N3O3/c1-10(11-2-4-12(5-3-11)23-14(16)17)19-15(22)20-8-6-13(21)18-7-9-20/h2-5,10,14H,6-9H2,1H3,(H,18,21)(H,19,22)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 327.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95762713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).