[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol

C16H23NO3 — CID 63192954

IUPAC[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol
SMILESOCC1(CN2CCOc3ccccc3C2)CCOCC1
InChIInChI=1S/C16H23NO3/c18-13-16(5-8-19-9-6-16)12-17-7-10-20-15-4-2-1-3-14(15)11-17/h1-4,18H,5-13H2
InChIKeyKYVAOPRLVYYUPQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.67
Rot. Bonds3

About [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol

[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol (PubChem CID 63192954) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol
PubChem CID63192954
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol
SMILESOCC1(CN2CCOc3ccccc3C2)CCOCC1
InChIInChI=1S/C16H23NO3/c18-13-16(5-8-19-9-6-16)12-17-7-10-20-15-4-2-1-3-14(15)11-17/h1-4,18H,5-13H2
InChIKeyKYVAOPRLVYYUPQ-UHFFFAOYSA-N
XLogP1.67
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol?
The IUPAC name of [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol (CID 63192954) is [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol.
What is the SMILES notation for [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol?
The canonical SMILES for [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol is OCC1(CN2CCOc3ccccc3C2)CCOCC1.
What is the InChIKey of [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol?
The InChIKey is KYVAOPRLVYYUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-13-16(5-8-19-9-6-16)12-17-7-10-20-15-4-2-1-3-14(15)11-17/h1-4,18H,5-13H2.
What are the key properties of [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol?
[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol has a molecular weight of 277.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol is sourced from PubChem (CID 63192954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).