1,2,3,5-tetrahydro-4,1-benzoxazepine

C9H11NO — CID 18378605

IUPAC1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESc1ccc2c(c1)COCCN2
InChIInChI=1S/C9H11NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2
InChIKeyGJKVQTRICWNJOP-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.63
Rot. Bonds

About 1,2,3,5-tetrahydro-4,1-benzoxazepine

1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 18378605) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID18378605
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESc1ccc2c(c1)COCCN2
InChIInChI=1S/C9H11NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2
InChIKeyGJKVQTRICWNJOP-UHFFFAOYSA-N
XLogP1.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.63
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-tetrahydro-4,1-benzoxazepine?
The IUPAC name of 1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 18378605) is 1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for 1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for 1,2,3,5-tetrahydro-4,1-benzoxazepine is c1ccc2c(c1)COCCN2.
What is the InChIKey of 1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is GJKVQTRICWNJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2.
What are the key properties of 1,2,3,5-tetrahydro-4,1-benzoxazepine?
1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 149.19 g/mol, XLogP of 1.63, 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-tetrahydro-4,1-benzoxazepine is sourced from PubChem (CID 18378605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).