N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide

C15H24F2N4O3 — CID 91075977

IUPACN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCCCC(F)(F)C[C@H](NC(=O)N1CCCOCC1)C(=O)N(C)C#N
InChIInChI=1S/C15H24F2N4O3/c1-3-5-15(16,17)10-12(13(22)20(2)11-18)19-14(23)21-6-4-8-24-9-7-21/h12H,3-10H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyWQTGFSFVNALPSA-LBPRGKRZSA-N
MW346.38 g/mol
LogP1.55
Rot. Bonds6

About N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide (PubChem CID 91075977) has the molecular formula C15H24F2N4O3 and a molecular weight of 346.38 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
PubChem CID91075977
Molecular FormulaC15H24F2N4O3
Molecular Weight346.38 g/mol
Exact Mass346.18
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCCCC(F)(F)C[C@H](NC(=O)N1CCCOCC1)C(=O)N(C)C#N
InChIInChI=1S/C15H24F2N4O3/c1-3-5-15(16,17)10-12(13(22)20(2)11-18)19-14(23)21-6-4-8-24-9-7-21/h12H,3-10H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyWQTGFSFVNALPSA-LBPRGKRZSA-N
XLogP1.55
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
N-[(5S)-7,7-difluoro-9-methyl-4-oxodecan-5-yl]morpholine-4-carboxamide
CID 58176317
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
CID 91587368
2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340
(2R)-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 107566897
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 62967980
N-[(2S)-1-[[(2S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]morpholine-4-carboxamide
CID 140505213
methyl 4,4-difluoro-6-methyl-2-(morpholine-4-carbonylamino)heptanoate
CID 68821113
N-[(2S)-1-[[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]morpholine-4-carboxamide
CID 140505215
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
N-[(2S)-1-[cyano(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 87848879
N-[(2S)-4,4-difluoro-1-oxo-1-[[(2S)-1-oxo-1-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl]amino]heptan-2-yl]morpholine-4-carboxamide
CID 11410760

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide (CID 91075977) is N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide is CCCC(F)(F)C[C@H](NC(=O)N1CCCOCC1)C(=O)N(C)C#N.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?
The InChIKey is WQTGFSFVNALPSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24F2N4O3/c1-3-5-15(16,17)10-12(13(22)20(2)11-18)19-14(23)21-6-4-8-24-9-7-21/h12H,3-10H2,1-2H3,(H,19,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 91075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).