(2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol

C14H19F2NO3 — CID 167874480

IUPAC(2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CCOc2ccccc2C1C(F)F
InChIInChI=1S/C14H19F2NO3/c1-19-9-10(18)8-17-6-7-20-12-5-3-2-4-11(12)13(17)14(15)16/h2-5,10,13-14,18H,6-9H2,1H3/t10-,13?/m0/s1
InChIKeyBFHIJLPPWGMURJ-NKUHCKNESA-N
MW287.31 g/mol
LogP1.69
Rot. Bonds5

About (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol

(2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol (PubChem CID 167874480) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol
PubChem CID167874480
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name(2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CCOc2ccccc2C1C(F)F
InChIInChI=1S/C14H19F2NO3/c1-19-9-10(18)8-17-6-7-20-12-5-3-2-4-11(12)13(17)14(15)16/h2-5,10,13-14,18H,6-9H2,1H3/t10-,13?/m0/s1
InChIKeyBFHIJLPPWGMURJ-NKUHCKNESA-N
XLogP1.69
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol (CID 167874480) is (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol is COC[C@@H](O)CN1CCOc2ccccc2C1C(F)F.
What is the InChIKey of (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol?
The InChIKey is BFHIJLPPWGMURJ-NKUHCKNESA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-19-9-10(18)8-17-6-7-20-12-5-3-2-4-11(12)13(17)14(15)16/h2-5,10,13-14,18H,6-9H2,1H3/t10-,13?/m0/s1.
What are the key properties of (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol?
(2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol has a molecular weight of 287.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 167874480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).