6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one

C21H24N2O4 — CID 162625875

IUPAC6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one
SMILESCN1C[C@@H]2COC[C@H](C1)N(Cc1ccc(-c3ccc4c(c3)C(=O)OC4)o1)C2
InChIInChI=1S/C21H24N2O4/c1-22-7-14-8-23(17(9-22)13-25-11-14)10-18-4-5-20(27-18)15-2-3-16-12-26-21(24)19(16)6-15/h2-6,14,17H,7-13H2,1H3/t14-,17-/m0/s1
InChIKeyBAGYGNKKQNJOTE-YOEHRIQHSA-N
MW368.43 g/mol
LogP2.38
Rot. Bonds3

About 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one

6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 162625875) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one
PubChem CID162625875
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one
SMILESCN1C[C@@H]2COC[C@H](C1)N(Cc1ccc(-c3ccc4c(c3)C(=O)OC4)o1)C2
InChIInChI=1S/C21H24N2O4/c1-22-7-14-8-23(17(9-22)13-25-11-14)10-18-4-5-20(27-18)15-2-3-16-12-26-21(24)19(16)6-15/h2-6,14,17H,7-13H2,1H3/t14-,17-/m0/s1
InChIKeyBAGYGNKKQNJOTE-YOEHRIQHSA-N
XLogP2.38
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one (CID 162625875) is 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one is CN1C[C@@H]2COC[C@H](C1)N(Cc1ccc(-c3ccc4c(c3)C(=O)OC4)o1)C2.
What is the InChIKey of 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is BAGYGNKKQNJOTE-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-22-7-14-8-23(17(9-22)13-25-11-14)10-18-4-5-20(27-18)15-2-3-16-12-26-21(24)19(16)6-15/h2-6,14,17H,7-13H2,1H3/t14-,17-/m0/s1.
What are the key properties of 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one?
6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 368.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 162625875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).