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

C21H25F2NO2 — CID 42418662

IUPAC(1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
SMILESCC(C)C[C@@H](O)c1ccc2c(c1)CN(Cc1cccc(F)c1F)CCO2
InChIInChI=1S/C21H25F2NO2/c1-14(2)10-19(25)15-6-7-20-17(11-15)13-24(8-9-26-20)12-16-4-3-5-18(22)21(16)23/h3-7,11,14,19,25H,8-10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyHTJAWJBGXVASPH-LJQANCHMSA-N
MW361.43 g/mol
LogP4.44
Rot. Bonds5

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

(1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol (PubChem CID 42418662) has the molecular formula C21H25F2NO2 and a molecular weight of 361.43 g/mol. Its IUPAC name is (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
PubChem CID42418662
Molecular FormulaC21H25F2NO2
Molecular Weight361.43 g/mol
Exact Mass361.19
IUPAC Name(1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
SMILESCC(C)C[C@@H](O)c1ccc2c(c1)CN(Cc1cccc(F)c1F)CCO2
InChIInChI=1S/C21H25F2NO2/c1-14(2)10-19(25)15-6-7-20-17(11-15)13-24(8-9-26-20)12-16-4-3-5-18(22)21(16)23/h3-7,11,14,19,25H,8-10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyHTJAWJBGXVASPH-LJQANCHMSA-N
XLogP4.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
CID 45173873
(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
CID 42372815
(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26342789
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
3-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45171845
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol
CID 110063182
3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45175792
(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42436323
1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
CID 45172905
(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42483481

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The IUPAC name of (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol (CID 42418662) is (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol.
What is the SMILES notation for (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The canonical SMILES for (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol is CC(C)C[C@@H](O)c1ccc2c(c1)CN(Cc1cccc(F)c1F)CCO2.
What is the InChIKey of (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The InChIKey is HTJAWJBGXVASPH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F2NO2/c1-14(2)10-19(25)15-6-7-20-17(11-15)13-24(8-9-26-20)12-16-4-3-5-18(22)21(16)23/h3-7,11,14,19,25H,8-10,12-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
(1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol has a molecular weight of 361.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 42418662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).