2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide

C17H24FN3O2 — CID 99853351

IUPAC2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(N[C@H]2CCCOc3cc(F)ccc32)CC1
InChIInChI=1S/C17H24FN3O2/c18-12-3-4-14-15(2-1-9-23-16(14)10-12)20-13-5-7-21(8-6-13)11-17(19)22/h3-4,10,13,15,20H,1-2,5-9,11H2,(H2,19,22)/t15-/m0/s1
InChIKeyBAPPYKXNHOKKMR-HNNXBMFYSA-N
MW321.40 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide

2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide (PubChem CID 99853351) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide
PubChem CID99853351
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(N[C@H]2CCCOc3cc(F)ccc32)CC1
InChIInChI=1S/C17H24FN3O2/c18-12-3-4-14-15(2-1-9-23-16(14)10-12)20-13-5-7-21(8-6-13)11-17(19)22/h3-4,10,13,15,20H,1-2,5-9,11H2,(H2,19,22)/t15-/m0/s1
InChIKeyBAPPYKXNHOKKMR-HNNXBMFYSA-N
XLogP1.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide (CID 99853351) is 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide is NC(=O)CN1CCC(N[C@H]2CCCOc3cc(F)ccc32)CC1.
What is the InChIKey of 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide?
The InChIKey is BAPPYKXNHOKKMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-12-3-4-14-15(2-1-9-23-16(14)10-12)20-13-5-7-21(8-6-13)11-17(19)22/h3-4,10,13,15,20H,1-2,5-9,11H2,(H2,19,22)/t15-/m0/s1.
What are the key properties of 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide?
2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide has a molecular weight of 321.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 99853351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).