2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C15H24N2O — CID 79925763

IUPAC2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCN3CCCCC3C2)o1
InChIInChI=1S/C15H24N2O/c1-13-6-7-15(18-13)12-16-8-4-10-17-9-3-2-5-14(17)11-16/h6-7,14H,2-5,8-12H2,1H3
InChIKeyMNEVJTDYUKQTHK-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.65
Rot. Bonds2

About 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79925763) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79925763
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCN3CCCCC3C2)o1
InChIInChI=1S/C15H24N2O/c1-13-6-7-15(18-13)12-16-8-4-10-17-9-3-2-5-14(17)11-16/h6-7,14H,2-5,8-12H2,1H3
InChIKeyMNEVJTDYUKQTHK-UHFFFAOYSA-N
XLogP2.65
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 77093175
1-(4-fluorophenyl)-4-[1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 45167770
3-methyl-2-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926014
1-[(5-methylfuran-2-yl)methyl]piperidin-3-ol
CID 62022683
[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]furan-2-yl]methanamine
CID 63167064
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 29256062
1-[[2-(5-methylfuran-2-yl)phenyl]methyl]-3-pyrrolidin-1-ylpiperidine
CID 45223069
2-[1-cyclohexyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45187220
2-[2-(furan-2-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926000
2-[(5-methylfuran-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115351
(2S)-2-methyl-1,4-bis[(5-methylfuran-2-yl)methyl]piperazine
CID 3246663

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 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) is 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is Cc1ccc(CN2CCCN3CCCCC3C2)o1.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is MNEVJTDYUKQTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-13-6-7-15(18-13)12-16-8-4-10-17-9-3-2-5-14(17)11-16/h6-7,14H,2-5,8-12H2,1H3.
What are the key properties of 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 248.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79925763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).