9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C14H14N2O — CID 68578553

IUPAC9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1cc2c(c(-c3ccncc3)c1)OCCNC2
InChIInChI=1S/C14H14N2O/c1-2-12-10-16-8-9-17-14(12)13(3-1)11-4-6-15-7-5-11/h1-7,16H,8-10H2
InChIKeyRKBWHWXKYZRDBW-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.23
Rot. Bonds1

About 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 68578553) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID68578553
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1cc2c(c(-c3ccncc3)c1)OCCNC2
InChIInChI=1S/C14H14N2O/c1-2-12-10-16-8-9-17-14(12)13(3-1)11-4-6-15-7-5-11/h1-7,16H,8-10H2
InChIKeyRKBWHWXKYZRDBW-UHFFFAOYSA-N
XLogP2.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68580169
4-(3,4-dihydro-2H-chromen-8-yl)pyridine
CID 165409197
9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68579767
9-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68577904
2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol
CID 167894471
9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68580318
9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68578039
9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68578352
7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67167529
9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68578438
8-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 135217965
9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 25012376

Frequently Asked Questions

What is the IUPAC name of 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 68578553) is 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is c1cc2c(c(-c3ccncc3)c1)OCCNC2.
What is the InChIKey of 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is RKBWHWXKYZRDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-2-12-10-16-8-9-17-14(12)13(3-1)11-4-6-15-7-5-11/h1-7,16H,8-10H2.
What are the key properties of 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 226.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 68578553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).