1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

C28H28N2O3 — CID 45166686

IUPAC1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCC(O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3ncccc13)CCO2
InChIInChI=1S/C28H28N2O3/c1-28(31,20-33-24-8-3-2-4-9-24)23-12-13-27-22(17-23)19-30(15-16-32-27)18-21-7-5-11-26-25(21)10-6-14-29-26/h2-14,17,31H,15-16,18-20H2,1H3
InChIKeyJECNSOJTSSJEHB-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.92
Rot. Bonds6

About 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 45166686) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

Compound Name1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
PubChem CID45166686
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCC(O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3ncccc13)CCO2
InChIInChI=1S/C28H28N2O3/c1-28(31,20-33-24-8-3-2-4-9-24)23-12-13-27-22(17-23)19-30(15-16-32-27)18-21-7-5-11-26-25(21)10-6-14-29-26/h2-14,17,31H,15-16,18-20H2,1H3
InChIKeyJECNSOJTSSJEHB-UHFFFAOYSA-N
XLogP4.92
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The IUPAC name of 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 45166686) is 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.
What is the SMILES notation for 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The canonical SMILES for 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is CC(O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3ncccc13)CCO2.
What is the InChIKey of 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The InChIKey is JECNSOJTSSJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-28(31,20-33-24-8-3-2-4-9-24)23-12-13-27-22(17-23)19-30(15-16-32-27)18-21-7-5-11-26-25(21)10-6-14-29-26/h2-14,17,31H,15-16,18-20H2,1H3.
What are the key properties of 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 440.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 45166686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).