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

C20H20FN3O — CID 42483848

IUPAC(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)Cc2ccccc2O1
InChIInChI=1S/C20H20FN3O/c1-14-11-24(12-16-4-2-3-5-19(16)25-14)13-17-10-22-23-20(17)15-6-8-18(21)9-7-15/h2-10,14H,11-13H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyPLFGPHOUOQCFKJ-CQSZACIVSA-N
MW337.40 g/mol
LogP4.00
Rot. Bonds3

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

(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42483848) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42483848
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)Cc2ccccc2O1
InChIInChI=1S/C20H20FN3O/c1-14-11-24(12-16-4-2-3-5-19(16)25-14)13-17-10-22-23-20(17)15-6-8-18(21)9-7-15/h2-10,14H,11-13H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyPLFGPHOUOQCFKJ-CQSZACIVSA-N
XLogP4.00
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenyl)piperazine
CID 2812421
1-(2-ethoxyphenyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812423
(2-Aminoethyl)(methyl) ({3-[4-(propan-2-yloxy)phenyl]-1h-pyrazol-4-yl}methyl)amine
CID 86303066
N,N'-dimethyl-N'-[[5-[3-(2-phenylethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117615952
N,N'-dimethyl-N'-[[5-(4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117666015
N'-methyl-N'-[[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671035
N'-methyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671045
N'-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 121342334
(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512238
(Z)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369033
1-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine
CID 16188722
1-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine
CID 16190900

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 42483848) is (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)Cc2ccccc2O1.
What is the InChIKey of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is PLFGPHOUOQCFKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-14-11-24(12-16-4-2-3-5-19(16)25-14)13-17-10-22-23-20(17)15-6-8-18(21)9-7-15/h2-10,14H,11-13H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 337.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42483848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).