1,2,3,5,6,7-hexahydro-4,1-benzoxazepine

C9H13NO — CID 130295915

IUPAC1,2,3,5,6,7-hexahydro-4,1-benzoxazepine
SMILESC1=CC2=C(CC1)COCCN2
InChIInChI=1S/C9H13NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h2,4,10H,1,3,5-7H2
InChIKeyVLRINRAAGATOEP-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.21
Rot. Bonds

About 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine

1,2,3,5,6,7-hexahydro-4,1-benzoxazepine (PubChem CID 130295915) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydro-4,1-benzoxazepine
PubChem CID130295915
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1,2,3,5,6,7-hexahydro-4,1-benzoxazepine
SMILESC1=CC2=C(CC1)COCCN2
InChIInChI=1S/C9H13NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h2,4,10H,1,3,5-7H2
InChIKeyVLRINRAAGATOEP-UHFFFAOYSA-N
XLogP1.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine?
The IUPAC name of 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine (CID 130295915) is 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine.
What is the SMILES notation for 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine?
The canonical SMILES for 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine is C1=CC2=C(CC1)COCCN2.
What is the InChIKey of 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine?
The InChIKey is VLRINRAAGATOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h2,4,10H,1,3,5-7H2.
What are the key properties of 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine?
1,2,3,5,6,7-hexahydro-4,1-benzoxazepine has a molecular weight of 151.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydro-4,1-benzoxazepine is sourced from PubChem (CID 130295915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).