6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide

C15H18F2N4O2 — CID 125418844

IUPAC6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide
SMILESC[C@H](NC(=O)N1CCOCC(F)(F)C1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C15H18F2N4O2/c1-10(11-2-3-13-12(6-11)7-18-20-13)19-14(22)21-4-5-23-9-15(16,17)8-21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,20)(H,19,22)/t10-/m0/s1
InChIKeyHPLAEQYZVMZOGY-JTQLQIEISA-N
MW324.33 g/mol
LogP2.30
Rot. Bonds2

About 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide

6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide (PubChem CID 125418844) has the molecular formula C15H18F2N4O2 and a molecular weight of 324.33 g/mol. Its IUPAC name is 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide
PubChem CID125418844
Molecular FormulaC15H18F2N4O2
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide
SMILESC[C@H](NC(=O)N1CCOCC(F)(F)C1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C15H18F2N4O2/c1-10(11-2-3-13-12(6-11)7-18-20-13)19-14(22)21-4-5-23-9-15(16,17)8-21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,20)(H,19,22)/t10-/m0/s1
InChIKeyHPLAEQYZVMZOGY-JTQLQIEISA-N
XLogP2.30
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-difluoro-N-methyl-1,4-oxazepane-4-carboxamide
CID 131159734
N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 74947214
6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide
CID 136547260
N-(1-pyridin-3-ylethyl)morpholine-4-carboxamide
CID 115576612
N-[1-[4-[2-(1H-indazol-5-ylamino)-1,3-oxazol-5-yl]phenyl]ethyl]acetamide
CID 69438537
1-(1H-indazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146607
N-[(2R)-1-hydroxypropan-2-yl]-1H-indazole-5-carboxamide
CID 79027801
(1R)-1-(1H-indazol-5-yl)-2-methylpropan-1-amine
CID 130948805
4-(2-morpholin-4-ylethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113105903
(2R)-2-(1H-indazole-5-carbonylamino)-3-methylbutanoic acid
CID 79011193
3-(1H-indazole-5-carbonylamino)butanoic acid
CID 43172665
N-methyl-1H-indazole-5-carboxamide
CID 22934041

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide (CID 125418844) is 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide is C[C@H](NC(=O)N1CCOCC(F)(F)C1)c1ccc2[nH]ncc2c1.
What is the InChIKey of 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is HPLAEQYZVMZOGY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F2N4O2/c1-10(11-2-3-13-12(6-11)7-18-20-13)19-14(22)21-4-5-23-9-15(16,17)8-21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,20)(H,19,22)/t10-/m0/s1.
What are the key properties of 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide?
6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 324.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 125418844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).