2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine

C12H12N2O — CID 155364431

IUPAC2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine
SMILESc1cc2cc3c(cc2cn1)CNCCO3
InChIInChI=1S/C12H12N2O/c1-2-13-7-10-5-11-8-14-3-4-15-12(11)6-9(1)10/h1-2,5-7,14H,3-4,8H2
InChIKeyCANNTIWMPZBDIV-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.72
Rot. Bonds

About 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine

2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine (PubChem CID 155364431) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine
PubChem CID155364431
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine
SMILESc1cc2cc3c(cc2cn1)CNCCO3
InChIInChI=1S/C12H12N2O/c1-2-13-7-10-5-11-8-14-3-4-15-12(11)6-9(1)10/h1-2,5-7,14H,3-4,8H2
InChIKeyCANNTIWMPZBDIV-UHFFFAOYSA-N
XLogP1.72
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine?
The IUPAC name of 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine (CID 155364431) is 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine.
What is the SMILES notation for 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine?
The canonical SMILES for 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine is c1cc2cc3c(cc2cn1)CNCCO3.
What is the InChIKey of 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine?
The InChIKey is CANNTIWMPZBDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-13-7-10-5-11-8-14-3-4-15-12(11)6-9(1)10/h1-2,5-7,14H,3-4,8H2.
What are the key properties of 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine?
2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine has a molecular weight of 200.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine is sourced from PubChem (CID 155364431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).