(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C17H18FNO — CID 42438630

IUPAC(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2cccc(F)c2)Cc2ccccc2O1
InChIInChI=1S/C17H18FNO/c1-13-10-19(11-14-5-4-7-16(18)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeyWJGHLLSXXZRHAB-CYBMUJFWSA-N
MW271.34 g/mol
LogP3.61
Rot. Bonds2

About (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42438630) has the molecular formula C17H18FNO and a molecular weight of 271.34 g/mol. Its IUPAC name is (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42438630
Molecular FormulaC17H18FNO
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2cccc(F)c2)Cc2ccccc2O1
InChIInChI=1S/C17H18FNO/c1-13-10-19(11-14-5-4-7-16(18)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeyWJGHLLSXXZRHAB-CYBMUJFWSA-N
XLogP3.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
CID 45213701
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42321377
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
CID 118758965
(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42500743
2-methyl-4-[(5-methyl-1H-imidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126464538
2-methyl-4-(2-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45202916
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-[(3-fluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370224
4-(3-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine
CID 117007423
2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45208406
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
CID 126464747
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 42438630) is (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is C[C@@H]1CN(Cc2cccc(F)c2)Cc2ccccc2O1.
What is the InChIKey of (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WJGHLLSXXZRHAB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18FNO/c1-13-10-19(11-14-5-4-7-16(18)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13H,10-12H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 271.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42438630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).