[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone

C16H24N2O2 — CID 97002567

IUPAC[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCN3CCC[C@H]3C2)c1C
InChIInChI=1S/C16H24N2O2/c1-11-12(2)20-13(3)15(11)16(19)18-9-5-8-17-7-4-6-14(17)10-18/h14H,4-10H2,1-3H3/t14-/m0/s1
InChIKeyILSPRXIRTYJYNS-AWEZNQCLSA-N
MW276.38 g/mol
LogP2.52
Rot. Bonds1

About [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 97002567) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID97002567
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCN3CCC[C@H]3C2)c1C
InChIInChI=1S/C16H24N2O2/c1-11-12(2)20-13(3)15(11)16(19)18-9-5-8-17-7-4-6-14(17)10-18/h14H,4-10H2,1-3H3/t14-/m0/s1
InChIKeyILSPRXIRTYJYNS-AWEZNQCLSA-N
XLogP2.52
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone with MolForge

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Related Compounds

1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
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CID 95269832
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 78819111
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79403129
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 70731737
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543
(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63658829
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
CID 45195094
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 79759271
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370

Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone (CID 97002567) is [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)N2CCCN3CCC[C@H]3C2)c1C.
What is the InChIKey of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is ILSPRXIRTYJYNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-12(2)20-13(3)15(11)16(19)18-9-5-8-17-7-4-6-14(17)10-18/h14H,4-10H2,1-3H3/t14-/m0/s1.
What are the key properties of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 276.38 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 97002567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).