(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C16H22N2O3 — CID 110201526

IUPAC(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)c2ccoc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C16H22N2O3/c19-15-13-5-4-6-14(13)18(9-3-1-2-8-17-15)16(20)12-7-10-21-11-12/h7,10-11,13-14H,1-6,8-9H2,(H,17,19)/t13-,14+/m1/s1
InChIKeyNAYIEKXLLZTBMA-KGLIPLIRSA-N
MW290.36 g/mol
LogP2.19
Rot. Bonds1

About (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201526) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201526
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)c2ccoc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C16H22N2O3/c19-15-13-5-4-6-14(13)18(9-3-1-2-8-17-15)16(20)12-7-10-21-11-12/h7,10-11,13-14H,1-6,8-9H2,(H,17,19)/t13-,14+/m1/s1
InChIKeyNAYIEKXLLZTBMA-KGLIPLIRSA-N
XLogP2.19
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Related Compounds

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CID 171320447
(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
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1-(cyclopent-3-ene-1-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611995
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611754
(1S,11R)-2-(cyclopentanecarbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201211
(8aR,11aS)-1-(5-methylpyrazine-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201552
(8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201542
1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612103
(8aR,12aS)-1-(2-methylpropanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201301
(1S,11R)-N-benzyl-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
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(8aR,11aS)-1-(2-morpholin-4-ylacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201560

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201526) is (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN(C(=O)c2ccoc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is NAYIEKXLLZTBMA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15-13-5-4-6-14(13)18(9-3-1-2-8-17-15)16(20)12-7-10-21-11-12/h7,10-11,13-14H,1-6,8-9H2,(H,17,19)/t13-,14+/m1/s1.
What are the key properties of (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 290.36 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).