1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride

C16H22Cl2FN3O2 — CID 66976607

IUPAC1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride
SMILESCl.O=C1NCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFN3O2.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-5-7-23-15)10-21-6-1-4-20-16(21)22;/h2-3,8,12,15,19H,1,4-7,9-10H2,(H,20,22);1H/t12-,15-;/m0./s1
InChIKeyBALZOYHHBVRKSZ-NXCSSKFKSA-N
MW378.28 g/mol
LogP2.59
Rot. Bonds3

About 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride

1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride (PubChem CID 66976607) has the molecular formula C16H22Cl2FN3O2 and a molecular weight of 378.28 g/mol. Its IUPAC name is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride
PubChem CID66976607
Molecular FormulaC16H22Cl2FN3O2
Molecular Weight378.28 g/mol
Exact Mass377.11
IUPAC Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride
SMILESCl.O=C1NCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFN3O2.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-5-7-23-15)10-21-6-1-4-20-16(21)22;/h2-3,8,12,15,19H,1,4-7,9-10H2,(H,20,22);1H/t12-,15-;/m0./s1
InChIKeyBALZOYHHBVRKSZ-NXCSSKFKSA-N
XLogP2.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride?
The IUPAC name of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride (CID 66976607) is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride.
What is the SMILES notation for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride?
The canonical SMILES for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride is Cl.O=C1NCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride?
The InChIKey is BALZOYHHBVRKSZ-NXCSSKFKSA-N. The full InChI is InChI=1S/C16H21ClFN3O2.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-5-7-23-15)10-21-6-1-4-20-16(21)22;/h2-3,8,12,15,19H,1,4-7,9-10H2,(H,20,22);1H/t12-,15-;/m0./s1.
What are the key properties of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride?
1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride has a molecular weight of 378.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride is sourced from PubChem (CID 66976607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).