(6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine

C15H16ClN3O — CID 86648983

IUPAC(6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
SMILESC[C@H]1CN(Cc2ccccc2)Cc2ncc(Cl)nc2O1
InChIInChI=1S/C15H16ClN3O/c1-11-8-19(9-12-5-3-2-4-6-12)10-13-15(20-11)18-14(16)7-17-13/h2-7,11H,8-10H2,1H3/t11-/m0/s1
InChIKeyYQSHBFAHUWGCQE-NSHDSACASA-N
MW289.77 g/mol
LogP2.91
Rot. Bonds2

About (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine

(6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine (PubChem CID 86648983) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
PubChem CID86648983
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
SMILESC[C@H]1CN(Cc2ccccc2)Cc2ncc(Cl)nc2O1
InChIInChI=1S/C15H16ClN3O/c1-11-8-19(9-12-5-3-2-4-6-12)10-13-15(20-11)18-14(16)7-17-13/h2-7,11H,8-10H2,1H3/t11-/m0/s1
InChIKeyYQSHBFAHUWGCQE-NSHDSACASA-N
XLogP2.91
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The IUPAC name of (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine (CID 86648983) is (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine.
What is the SMILES notation for (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The canonical SMILES for (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine is C[C@H]1CN(Cc2ccccc2)Cc2ncc(Cl)nc2O1.
What is the InChIKey of (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The InChIKey is YQSHBFAHUWGCQE-NSHDSACASA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-11-8-19(9-12-5-3-2-4-6-12)10-13-15(20-11)18-14(16)7-17-13/h2-7,11H,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
(6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine has a molecular weight of 289.77 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-benzyl-3-chloro-6-methyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine is sourced from PubChem (CID 86648983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).