[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C20H25NO3S — CID 99930138

IUPAC[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOCc1ccc2c(c1)CN(Cc1ccc([C@H]3CCCCO3)s1)CCO2
InChIInChI=1S/C20H25NO3S/c22-14-15-4-6-18-16(11-15)12-21(8-10-24-18)13-17-5-7-20(25-17)19-3-1-2-9-23-19/h4-7,11,19,22H,1-3,8-10,12-14H2/t19-/m1/s1
InChIKeyUCXBQLJKXUXKBH-LJQANCHMSA-N
MW359.49 g/mol
LogP3.88
Rot. Bonds4

About [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 99930138) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID99930138
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOCc1ccc2c(c1)CN(Cc1ccc([C@H]3CCCCO3)s1)CCO2
InChIInChI=1S/C20H25NO3S/c22-14-15-4-6-18-16(11-15)12-21(8-10-24-18)13-17-5-7-20(25-17)19-3-1-2-9-23-19/h4-7,11,19,22H,1-3,8-10,12-14H2/t19-/m1/s1
InChIKeyUCXBQLJKXUXKBH-LJQANCHMSA-N
XLogP3.88
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 99930138) is [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is OCc1ccc2c(c1)CN(Cc1ccc([C@H]3CCCCO3)s1)CCO2.
What is the InChIKey of [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is UCXBQLJKXUXKBH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO3S/c22-14-15-4-6-18-16(11-15)12-21(8-10-24-18)13-17-5-7-20(25-17)19-3-1-2-9-23-19/h4-7,11,19,22H,1-3,8-10,12-14H2/t19-/m1/s1.
What are the key properties of [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 359.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 99930138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).