[4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol

C24H26N2O3 — CID 45166103

IUPAC[4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
SMILESCCOc1ccc(CN2CCOc3ccc(C(O)c4cccnc4)cc3C2)cc1
InChIInChI=1S/C24H26N2O3/c1-2-28-22-8-5-18(6-9-22)16-26-12-13-29-23-10-7-19(14-21(23)17-26)24(27)20-4-3-11-25-15-20/h3-11,14-15,24,27H,2,12-13,16-17H2,1H3
InChIKeyCFGHTIDDPPHXOJ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.96
Rot. Bonds6

About [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol

[4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol (PubChem CID 45166103) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
PubChem CID45166103
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
SMILESCCOc1ccc(CN2CCOc3ccc(C(O)c4cccnc4)cc3C2)cc1
InChIInChI=1S/C24H26N2O3/c1-2-28-22-8-5-18(6-9-22)16-26-12-13-29-23-10-7-19(14-21(23)17-26)24(27)20-4-3-11-25-15-20/h3-11,14-15,24,27H,2,12-13,16-17H2,1H3
InChIKeyCFGHTIDDPPHXOJ-UHFFFAOYSA-N
XLogP3.96
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol (CID 45166103) is [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol is CCOc1ccc(CN2CCOc3ccc(C(O)c4cccnc4)cc3C2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The InChIKey is CFGHTIDDPPHXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-2-28-22-8-5-18(6-9-22)16-26-12-13-29-23-10-7-19(14-21(23)17-26)24(27)20-4-3-11-25-15-20/h3-11,14-15,24,27H,2,12-13,16-17H2,1H3.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
[4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol has a molecular weight of 390.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 45166103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).