N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride

C19H21Cl3FN3O2 — CID 66976713

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride
SMILESCl.Cl.Fc1cc([C@@H]2OCCNC[C@H]2CNc2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C19H19ClFN3O2.2ClH/c20-14-6-5-12(9-15(14)21)18-13(10-22-7-8-25-18)11-23-19-24-16-3-1-2-4-17(16)26-19;;/h1-6,9,13,18,22H,7-8,10-11H2,(H,23,24);2*1H/t13-,18-;;/m0../s1
InChIKeyVECKORXNPRJXLD-PXHNBUSESA-N
MW448.75 g/mol
LogP4.85
Rot. Bonds4

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride (PubChem CID 66976713) has the molecular formula C19H21Cl3FN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride
PubChem CID66976713
Molecular FormulaC19H21Cl3FN3O2
Molecular Weight448.75 g/mol
Exact Mass447.07
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride
SMILESCl.Cl.Fc1cc([C@@H]2OCCNC[C@H]2CNc2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C19H19ClFN3O2.2ClH/c20-14-6-5-12(9-15(14)21)18-13(10-22-7-8-25-18)11-23-19-24-16-3-1-2-4-17(16)26-19;;/h1-6,9,13,18,22H,7-8,10-11H2,(H,23,24);2*1H/t13-,18-;;/m0../s1
InChIKeyVECKORXNPRJXLD-PXHNBUSESA-N
XLogP4.85
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride (CID 66976713) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride is Cl.Cl.Fc1cc([C@@H]2OCCNC[C@H]2CNc2nc3ccccc3o2)ccc1Cl.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride?
The InChIKey is VECKORXNPRJXLD-PXHNBUSESA-N. The full InChI is InChI=1S/C19H19ClFN3O2.2ClH/c20-14-6-5-12(9-15(14)21)18-13(10-22-7-8-25-18)11-23-19-24-16-3-1-2-4-17(16)26-19;;/h1-6,9,13,18,22H,7-8,10-11H2,(H,23,24);2*1H/t13-,18-;;/m0../s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride has a molecular weight of 448.75 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride is sourced from PubChem (CID 66976713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).