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

C17H26FN3 — CID 63150495

IUPAC1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1c(F)cccc1N1CCCN2CCCC2C1
InChIInChI=1S/C17H26FN3/c1-13(19-2)17-15(18)7-3-8-16(17)21-11-5-10-20-9-4-6-14(20)12-21/h3,7-8,13-14,19H,4-6,9-12H2,1-2H3
InChIKeyYPIPLZHVKBXKLN-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.78
Rot. Bonds3

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

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine (PubChem CID 63150495) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine
PubChem CID63150495
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1c(F)cccc1N1CCCN2CCCC2C1
InChIInChI=1S/C17H26FN3/c1-13(19-2)17-15(18)7-3-8-16(17)21-11-5-10-20-9-4-6-14(20)12-21/h3,7-8,13-14,19H,4-6,9-12H2,1-2H3
InChIKeyYPIPLZHVKBXKLN-UHFFFAOYSA-N
XLogP2.78
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N,N-diethyl-1-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]pyrrolidin-3-amine
CID 63170648
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-(3,5-dimethylpiperidin-1-yl)-6-fluorophenyl]-N-methylethanamine
CID 43284267
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine
CID 79515492
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-fluorophenyl]-N-methylethanamine
CID 65320533
N-[1-[2-(3-ethylpiperidin-1-yl)-6-fluorophenyl]ethyl]propan-1-amine
CID 43584613
1-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]-4-methylpiperidin-4-ol
CID 81097018
1-[2-fluoro-6-(4-propylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62199086
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol
CID 78941146
2-(3-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929349
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]-N-methylmethanamine
CID 63150727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine?
The IUPAC name of 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) is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine is CNC(C)c1c(F)cccc1N1CCCN2CCCC2C1.
What is the InChIKey of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine?
The InChIKey is YPIPLZHVKBXKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c1-13(19-2)17-15(18)7-3-8-16(17)21-11-5-10-20-9-4-6-14(20)12-21/h3,7-8,13-14,19H,4-6,9-12H2,1-2H3.
What are the key properties of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine?
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine has a molecular weight of 291.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 63150495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).