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

C16H24FN3 — CID 63369044

IUPAC(1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(N2CCCN3CCCC3C2)c(F)c1
InChIInChI=1S/C16H24FN3/c1-12(18)13-5-6-16(15(17)10-13)20-9-3-8-19-7-2-4-14(19)11-20/h5-6,10,12,14H,2-4,7-9,11,18H2,1H3/t12-,14?/m1/s1
InChIKeyRPFUYOKXPOUZFJ-PUODRLBUSA-N
MW277.39 g/mol
LogP2.52
Rot. Bonds2

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

(1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine (PubChem CID 63369044) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine
PubChem CID63369044
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name(1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(N2CCCN3CCCC3C2)c(F)c1
InChIInChI=1S/C16H24FN3/c1-12(18)13-5-6-16(15(17)10-13)20-9-3-8-19-7-2-4-14(19)11-20/h5-6,10,12,14H,2-4,7-9,11,18H2,1H3/t12-,14?/m1/s1
InChIKeyRPFUYOKXPOUZFJ-PUODRLBUSA-N
XLogP2.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine with MolForge

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Related Compounds

(1R)-1-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 63369223
1-[4-(1-aminoethyl)-2-fluorophenyl]piperidin-3-ol
CID 61434717
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]piperidin-3-ol
CID 78934869
1-[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]ethanamine
CID 43584596
(1R)-1-[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]ethanamine
CID 55188508
1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol
CID 79934840
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
CID 112758006
(1R)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-fluorophenyl]ethanamine
CID 113335787
(1R)-1-[3-fluoro-4-(3-phenylpyrrolidin-1-yl)phenyl]ethanamine
CID 63368910
(1S)-1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-fluorophenyl]ethanamine
CID 89490119
(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine
CID 79005160

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine (CID 63369044) is (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine is C[C@@H](N)c1ccc(N2CCCN3CCCC3C2)c(F)c1.
What is the InChIKey of (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine?
The InChIKey is RPFUYOKXPOUZFJ-PUODRLBUSA-N. The full InChI is InChI=1S/C16H24FN3/c1-12(18)13-5-6-16(15(17)10-13)20-9-3-8-19-7-2-4-14(19)11-20/h5-6,10,12,14H,2-4,7-9,11,18H2,1H3/t12-,14?/m1/s1.
What are the key properties of (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine?
(1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine has a molecular weight of 277.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 63369044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).