2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C15H20ClIN2 — CID 107603949

IUPAC2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESClc1cc(I)ccc1N1CCCN2CCCCC2C1
InChIInChI=1S/C15H20ClIN2/c16-14-10-12(17)5-6-15(14)19-9-3-8-18-7-2-1-4-13(18)11-19/h5-6,10,13H,1-4,7-9,11H2
InChIKeyGVLIPMKJPNQCTB-UHFFFAOYSA-N
MW390.70 g/mol
LogP4.01
Rot. Bonds1

About 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 107603949) has the molecular formula C15H20ClIN2 and a molecular weight of 390.70 g/mol. Its IUPAC name is 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID107603949
Molecular FormulaC15H20ClIN2
Molecular Weight390.70 g/mol
Exact Mass390.04
IUPAC Name2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESClc1cc(I)ccc1N1CCCN2CCCCC2C1
InChIInChI=1S/C15H20ClIN2/c16-14-10-12(17)5-6-15(14)19-9-3-8-18-7-2-1-4-13(18)11-19/h5-6,10,13H,1-4,7-9,11H2
InChIKeyGVLIPMKJPNQCTB-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.70
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
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2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923127
3-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
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2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939288
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
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CID 79929613
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
CID 81145900
2-(2-iodophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929010
2-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929688
2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 107603949) is 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is Clc1cc(I)ccc1N1CCCN2CCCCC2C1.
What is the InChIKey of 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is GVLIPMKJPNQCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClIN2/c16-14-10-12(17)5-6-15(14)19-9-3-8-18-7-2-1-4-13(18)11-19/h5-6,10,13H,1-4,7-9,11H2.
What are the key properties of 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 390.70 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 107603949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).