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

C16H23FN2O — CID 79926321

IUPAC2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCOc1cc(F)ccc1N1CCCN2CCCCC2C1
InChIInChI=1S/C16H23FN2O/c1-20-16-11-13(17)6-7-15(16)19-10-4-9-18-8-3-2-5-14(18)12-19/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyJXQKVDICORDHAE-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.90
Rot. Bonds2

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

2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79926321) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79926321
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCOc1cc(F)ccc1N1CCCN2CCCCC2C1
InChIInChI=1S/C16H23FN2O/c1-20-16-11-13(17)6-7-15(16)19-10-4-9-18-8-3-2-5-14(18)12-19/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyJXQKVDICORDHAE-UHFFFAOYSA-N
XLogP2.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine with MolForge

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Related Compounds

2-(4-fluoro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929014
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930320
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168620
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorophenyl]methanol
CID 79934838
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone
CID 63150976
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
[5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63170949
1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 107083325
N-[[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorophenyl]methyl]ethanamine
CID 79916053
2-(5-chloro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929968
2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939793
5-fluoro-2-methoxy-4-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 107259226

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79926321) is 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is COc1cc(F)ccc1N1CCCN2CCCCC2C1.
What is the InChIKey of 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is JXQKVDICORDHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-20-16-11-13(17)6-7-15(16)19-10-4-9-18-8-3-2-5-14(18)12-19/h6-7,11,14H,2-5,8-10,12H2,1H3.
What are the key properties of 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 278.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79926321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).