1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol

C21H26FNO2 — CID 45173873

IUPAC1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1ccc2c(c1)CN(Cc1ccccc1F)CCO2
InChIInChI=1S/C21H26FNO2/c1-15(2)11-20(24)16-7-8-21-18(12-16)14-23(9-10-25-21)13-17-5-3-4-6-19(17)22/h3-8,12,15,20,24H,9-11,13-14H2,1-2H3
InChIKeyLKCDGSLARWWGNJ-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.30
Rot. Bonds5

About 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol

1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol (PubChem CID 45173873) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
PubChem CID45173873
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1ccc2c(c1)CN(Cc1ccccc1F)CCO2
InChIInChI=1S/C21H26FNO2/c1-15(2)11-20(24)16-7-8-21-18(12-16)14-23(9-10-25-21)13-17-5-3-4-6-19(17)22/h3-8,12,15,20,24H,9-11,13-14H2,1-2H3
InChIKeyLKCDGSLARWWGNJ-UHFFFAOYSA-N
XLogP4.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol (CID 45173873) is 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol is CC(C)CC(O)c1ccc2c(c1)CN(Cc1ccccc1F)CCO2.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The InChIKey is LKCDGSLARWWGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-15(2)11-20(24)16-7-8-21-18(12-16)14-23(9-10-25-21)13-17-5-3-4-6-19(17)22/h3-8,12,15,20,24H,9-11,13-14H2,1-2H3.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol has a molecular weight of 343.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 45173873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).