3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline

C22H19ClN2O — CID 59242946

IUPAC3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline
SMILESCC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(N)c1
InChIInChI=1S/C22H19ClN2O/c1-2-17(14-5-3-6-16(24)11-14)22-18-7-4-10-25-20(18)13-26-21-12-15(23)8-9-19(21)22/h3-12H,2,13,24H2,1H3/b22-17+
InChIKeyLDKLYJYDDOQQGT-OQKWZONESA-N
MW362.86 g/mol
LogP5.58
Rot. Bonds2

About 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline

3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline (PubChem CID 59242946) has the molecular formula C22H19ClN2O and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline.

Molecular Properties

Compound Name3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline
PubChem CID59242946
Molecular FormulaC22H19ClN2O
Molecular Weight362.86 g/mol
Exact Mass362.12
IUPAC Name3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline
SMILESCC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(N)c1
InChIInChI=1S/C22H19ClN2O/c1-2-17(14-5-3-6-16(24)11-14)22-18-7-4-10-25-20(18)13-26-21-12-15(23)8-9-19(21)22/h3-12H,2,13,24H2,1H3/b22-17+
InChIKeyLDKLYJYDDOQQGT-OQKWZONESA-N
XLogP5.58
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
The IUPAC name of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline (CID 59242946) is 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline.
What is the SMILES notation for 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
The canonical SMILES for 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline is CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(N)c1.
What is the InChIKey of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
The InChIKey is LDKLYJYDDOQQGT-OQKWZONESA-N. The full InChI is InChI=1S/C22H19ClN2O/c1-2-17(14-5-3-6-16(24)11-14)22-18-7-4-10-25-20(18)13-26-21-12-15(23)8-9-19(21)22/h3-12H,2,13,24H2,1H3/b22-17+.
What are the key properties of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline has a molecular weight of 362.86 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline is sourced from PubChem (CID 59242946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).