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

C22H19ClN2O — CID 66676370

IUPAC3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline
SMILESCCC(=C1c2ccc(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
InChIKeyLDKLYJYDDOQQGT-UHFFFAOYSA-N
MW362.86 g/mol
LogP5.58
Rot. Bonds2

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

3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline (PubChem CID 66676370) has the molecular formula C22H19ClN2O and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline.

Molecular Properties

Compound Name3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline
PubChem CID66676370
Molecular FormulaC22H19ClN2O
Molecular Weight362.86 g/mol
Exact Mass362.12
IUPAC Name3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline
SMILESCCC(=C1c2ccc(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
InChIKeyLDKLYJYDDOQQGT-UHFFFAOYSA-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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Related Compounds

Mln-3897
CID 11527774
(4S)-4-(4-chlorophenyl)-1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol
CID 66686405
US10155760, Example 238
CID 118419882
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
5-(4-Chloro-phenyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 9978490
5-(4-Chlorophenyl)-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
CID 59835728
2-(4-Chloro-phenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 59835909
4-[3-(2-Allyloxy-phenyl)-5-(4-chloro-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 12967035
4-[5-(4-Chloro-phenyl)-3-(5-chloro-2-propoxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372471
4-[5-(4-Chloro-phenyl)-3-(2-ethoxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372676
4-[5-(4-Chloro-phenyl)-3-(2-methoxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372677
4-[5-(4-Chloro-phenyl)-3-(2-propoxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372688

Frequently Asked Questions

What is the IUPAC name of 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
The IUPAC name of 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline (CID 66676370) is 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline.
What is the SMILES notation for 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
The canonical SMILES for 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline is CCC(=C1c2ccc(Cl)cc2OCc2ncccc21)c1cccc(N)c1.
What is the InChIKey of 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
The InChIKey is LDKLYJYDDOQQGT-UHFFFAOYSA-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.
What are the key properties of 3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline?
3-[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-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline is sourced from PubChem (CID 66676370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).