[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine

C15H22FN3 — CID 79515492

IUPAC[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine
SMILESNCc1c(F)cccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H22FN3/c16-14-5-1-6-15(13(14)10-17)19-9-3-8-18-7-2-4-12(18)11-19/h1,5-6,12H,2-4,7-11,17H2
InChIKeySJDWDOSBIMMNRW-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.96
Rot. Bonds2

About [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine

[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine (PubChem CID 79515492) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine
PubChem CID79515492
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine
SMILESNCc1c(F)cccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H22FN3/c16-14-5-1-6-15(13(14)10-17)19-9-3-8-18-7-2-4-12(18)11-19/h1,5-6,12H,2-4,7-11,17H2
InChIKeySJDWDOSBIMMNRW-UHFFFAOYSA-N
XLogP1.96
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-(aminomethyl)-3-fluorophenyl]piperidin-3-yl]methanol
CID 79516188
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
CID 63151021
1-[2-(aminomethyl)-3-fluorophenyl]-N-methylpiperidine-3-carboxamide
CID 103194586
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine
CID 63150495
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
2-(3-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929349
1-[1-[2-(aminomethyl)-3-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 112624306
1-[1-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968312
[2-(3-ethylazetidin-1-yl)-6-fluorophenyl]methanamine
CID 79687629
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine
CID 63150024
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
CID 114889665

Frequently Asked Questions

What is the IUPAC name of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine?
The IUPAC name of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine (CID 79515492) is [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine.
What is the SMILES notation for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine?
The canonical SMILES for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine is NCc1c(F)cccc1N1CCCN2CCCC2C1.
What is the InChIKey of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine?
The InChIKey is SJDWDOSBIMMNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c16-14-5-1-6-15(13(14)10-17)19-9-3-8-18-7-2-4-12(18)11-19/h1,5-6,12H,2-4,7-11,17H2.
What are the key properties of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine?
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine has a molecular weight of 263.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine is sourced from PubChem (CID 79515492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).