(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H24N2O — CID 77093175

IUPAC(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc(CN2CCCN3CCC[C@H]3C2)o1
InChIInChI=1S/C15H24N2O/c1-2-14-6-7-15(18-14)12-16-8-4-10-17-9-3-5-13(17)11-16/h6-7,13H,2-5,8-12H2,1H3/t13-/m0/s1
InChIKeyVJWCPMCDYDOREL-ZDUSSCGKSA-N
MW248.37 g/mol
LogP2.51
Rot. Bonds3

About (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 77093175) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID77093175
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc(CN2CCCN3CCC[C@H]3C2)o1
InChIInChI=1S/C15H24N2O/c1-2-14-6-7-15(18-14)12-16-8-4-10-17-9-3-5-13(17)11-16/h6-7,13H,2-5,8-12H2,1H3/t13-/m0/s1
InChIKeyVJWCPMCDYDOREL-ZDUSSCGKSA-N
XLogP2.51
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine 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

2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925763
(9aR)-2-[(5-ethylfuran-2-yl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 99930669
[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]furan-2-yl]methanamine
CID 63167064
ethyl 4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250188
4-[[(3R)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methyl]morpholine
CID 97158913
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938951
[5-[(3-methylpiperidin-1-yl)methyl]furan-2-yl]methanamine
CID 62438530
1-(4-fluorophenyl)-4-[1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 45167770
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
2-[(2S)-4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 28739225

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 77093175) is (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CCc1ccc(CN2CCCN3CCC[C@H]3C2)o1.
What is the InChIKey of (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is VJWCPMCDYDOREL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2O/c1-2-14-6-7-15(18-14)12-16-8-4-10-17-9-3-5-13(17)11-16/h6-7,13H,2-5,8-12H2,1H3/t13-/m0/s1.
What are the key properties of (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 248.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 77093175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).