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

C17H26FN3 — CID 63151563

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine
SMILESNC(CCN1CCCN2CCCC2C1)c1cccc(F)c1
InChIInChI=1S/C17H26FN3/c18-15-5-1-4-14(12-15)17(19)7-11-20-8-3-10-21-9-2-6-16(21)13-20/h1,4-5,12,16-17H,2-3,6-11,13,19H2
InChIKeyHPWYZHUKNSKYAD-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.39
Rot. Bonds4

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine (PubChem CID 63151563) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine
PubChem CID63151563
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine
SMILESNC(CCN1CCCN2CCCC2C1)c1cccc(F)c1
InChIInChI=1S/C17H26FN3/c18-15-5-1-4-14(12-15)17(19)7-11-20-8-3-10-21-9-2-6-16(21)13-20/h1,4-5,12,16-17H,2-3,6-11,13,19H2
InChIKeyHPWYZHUKNSKYAD-UHFFFAOYSA-N
XLogP2.39
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 107521089
1-(3-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]propan-1-amine
CID 106589034
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79933339
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine
CID 62643280
1-(3-fluorophenyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 62643218
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986500
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine
CID 63151606
1-[3-amino-3-(3-fluorophenyl)propyl]-4-methylpiperidin-4-ol
CID 81114930
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-(3-fluorophenyl)propan-1-amine
CID 62643133
1-(3-fluorophenyl)-3-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-amine
CID 102745807
1-(3-fluorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 107521219
3-(4-butan-2-ylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-amine
CID 62774063

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine (CID 63151563) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine is NC(CCN1CCCN2CCCC2C1)c1cccc(F)c1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
The InChIKey is HPWYZHUKNSKYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c18-15-5-1-4-14(12-15)17(19)7-11-20-8-3-10-21-9-2-6-16(21)13-20/h1,4-5,12,16-17H,2-3,6-11,13,19H2.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine has a molecular weight of 291.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 63151563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).