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

C26H30N2O2 — CID 118756708

IUPAC[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol
SMILESCC(C)Cc1ccc(CN2CCOc3ccc(C(O)c4ccncc4)cc3C2)cc1
InChIInChI=1S/C26H30N2O2/c1-19(2)15-20-3-5-21(6-4-20)17-28-13-14-30-25-8-7-23(16-24(25)18-28)26(29)22-9-11-27-12-10-22/h3-12,16,19,26,29H,13-15,17-18H2,1-2H3
InChIKeyWNTUTAYQBYOVLY-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.76
Rot. Bonds6

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

[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol (PubChem CID 118756708) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol.

Molecular Properties

Compound Name[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol
PubChem CID118756708
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol
SMILESCC(C)Cc1ccc(CN2CCOc3ccc(C(O)c4ccncc4)cc3C2)cc1
InChIInChI=1S/C26H30N2O2/c1-19(2)15-20-3-5-21(6-4-20)17-28-13-14-30-25-8-7-23(16-24(25)18-28)26(29)22-9-11-27-12-10-22/h3-12,16,19,26,29H,13-15,17-18H2,1-2H3
InChIKeyWNTUTAYQBYOVLY-UHFFFAOYSA-N
XLogP4.76
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol?
The IUPAC name of [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol (CID 118756708) is [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol.
What is the SMILES notation for [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol?
The canonical SMILES for [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol is CC(C)Cc1ccc(CN2CCOc3ccc(C(O)c4ccncc4)cc3C2)cc1.
What is the InChIKey of [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol?
The InChIKey is WNTUTAYQBYOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-19(2)15-20-3-5-21(6-4-20)17-28-13-14-30-25-8-7-23(16-24(25)18-28)26(29)22-9-11-27-12-10-22/h3-12,16,19,26,29H,13-15,17-18H2,1-2H3.
What are the key properties of [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol?
[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol has a molecular weight of 402.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol is sourced from PubChem (CID 118756708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).