4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C14H17NO3 — CID 102735274

IUPAC4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1[C@H]1CCC[C@@H]1O
InChIInChI=1S/C14H17NO3/c16-12-6-3-5-11(12)15-8-9-18-13-7-2-1-4-10(13)14(15)17/h1-2,4,7,11-12,16H,3,5-6,8-9H2/t11-,12-/m0/s1
InChIKeyFBJINJMWTDHROR-RYUDHWBXSA-N
MW247.29 g/mol
LogP1.43
Rot. Bonds1

About 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 102735274) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID102735274
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1[C@H]1CCC[C@@H]1O
InChIInChI=1S/C14H17NO3/c16-12-6-3-5-11(12)15-8-9-18-13-7-2-1-4-10(13)14(15)17/h1-2,4,7,11-12,16H,3,5-6,8-9H2/t11-,12-/m0/s1
InChIKeyFBJINJMWTDHROR-RYUDHWBXSA-N
XLogP1.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 102735274) is 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccccc2OCCN1[C@H]1CCC[C@@H]1O.
What is the InChIKey of 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FBJINJMWTDHROR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12-6-3-5-11(12)15-8-9-18-13-7-2-1-4-10(13)14(15)17/h1-2,4,7,11-12,16H,3,5-6,8-9H2/t11-,12-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 247.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 102735274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).