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

C14H14ClN3O — CID 103054385

IUPAC5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESClc1cnc(CN2CCCOc3ccccc32)cn1
InChIInChI=1S/C14H14ClN3O/c15-14-9-16-11(8-17-14)10-18-6-3-7-19-13-5-2-1-4-12(13)18/h1-2,4-5,8-9H,3,6-7,10H2
InChIKeyQJMKFUQQKGHDDV-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.92
Rot. Bonds2

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

5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 103054385) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID103054385
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESClc1cnc(CN2CCCOc3ccccc32)cn1
InChIInChI=1S/C14H14ClN3O/c15-14-9-16-11(8-17-14)10-18-6-3-7-19-13-5-2-1-4-12(13)18/h1-2,4-5,8-9H,3,6-7,10H2
InChIKeyQJMKFUQQKGHDDV-UHFFFAOYSA-N
XLogP2.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine (CID 103054385) is 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine is Clc1cnc(CN2CCCOc3ccccc32)cn1.
What is the InChIKey of 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is QJMKFUQQKGHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c15-14-9-16-11(8-17-14)10-18-6-3-7-19-13-5-2-1-4-12(13)18/h1-2,4-5,8-9H,3,6-7,10H2.
What are the key properties of 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 275.74 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloropyrazin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 103054385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).