(3S)-3-phenyl-1,4-oxazepane;hydrochloride

C11H16ClNO — CID 167740815

IUPAC(3S)-3-phenyl-1,4-oxazepane;hydrochloride
SMILESCl.c1ccc([C@H]2COCCCN2)cc1
InChIInChI=1S/C11H15NO.ClH/c1-2-5-10(6-3-1)11-9-13-8-4-7-12-11;/h1-3,5-6,11-12H,4,7-9H2;1H/t11-;/m1./s1
InChIKeyWUVZKFRXPUJCSP-RFVHGSKJSA-N
MW213.71 g/mol
LogP2.16
Rot. Bonds1

About (3S)-3-phenyl-1,4-oxazepane;hydrochloride

(3S)-3-phenyl-1,4-oxazepane;hydrochloride (PubChem CID 167740815) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is (3S)-3-phenyl-1,4-oxazepane;hydrochloride.

Molecular Properties

Compound Name(3S)-3-phenyl-1,4-oxazepane;hydrochloride
PubChem CID167740815
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name(3S)-3-phenyl-1,4-oxazepane;hydrochloride
SMILESCl.c1ccc([C@H]2COCCCN2)cc1
InChIInChI=1S/C11H15NO.ClH/c1-2-5-10(6-3-1)11-9-13-8-4-7-12-11;/h1-3,5-6,11-12H,4,7-9H2;1H/t11-;/m1./s1
InChIKeyWUVZKFRXPUJCSP-RFVHGSKJSA-N
XLogP2.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-1,4-oxazepane;hydrochloride?
The IUPAC name of (3S)-3-phenyl-1,4-oxazepane;hydrochloride (CID 167740815) is (3S)-3-phenyl-1,4-oxazepane;hydrochloride.
What is the SMILES notation for (3S)-3-phenyl-1,4-oxazepane;hydrochloride?
The canonical SMILES for (3S)-3-phenyl-1,4-oxazepane;hydrochloride is Cl.c1ccc([C@H]2COCCCN2)cc1.
What is the InChIKey of (3S)-3-phenyl-1,4-oxazepane;hydrochloride?
The InChIKey is WUVZKFRXPUJCSP-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H15NO.ClH/c1-2-5-10(6-3-1)11-9-13-8-4-7-12-11;/h1-3,5-6,11-12H,4,7-9H2;1H/t11-;/m1./s1.
What are the key properties of (3S)-3-phenyl-1,4-oxazepane;hydrochloride?
(3S)-3-phenyl-1,4-oxazepane;hydrochloride has a molecular weight of 213.71 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-1,4-oxazepane;hydrochloride is sourced from PubChem (CID 167740815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).