(1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H20N2O2 — CID 135094720

IUPAC(1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C1Cc3ccccc3C1)C2
InChIInChI=1S/C16H20N2O2/c19-16-13-7-18(8-14(17-16)10-20-9-13)15-5-11-3-1-2-4-12(11)6-15/h1-4,13-15H,5-10H2,(H,17,19)/t13-,14+/m1/s1
InChIKeyMKHQRYSNSTZKEZ-KGLIPLIRSA-N
MW272.35 g/mol
LogP0.60
Rot. Bonds1

About (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135094720) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135094720
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C1Cc3ccccc3C1)C2
InChIInChI=1S/C16H20N2O2/c19-16-13-7-18(8-14(17-16)10-20-9-13)15-5-11-3-1-2-4-12(11)6-15/h1-4,13-15H,5-10H2,(H,17,19)/t13-,14+/m1/s1
InChIKeyMKHQRYSNSTZKEZ-KGLIPLIRSA-N
XLogP0.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135094720) is (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(C1Cc3ccccc3C1)C2.
What is the InChIKey of (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is MKHQRYSNSTZKEZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16-13-7-18(8-14(17-16)10-20-9-13)15-5-11-3-1-2-4-12(11)6-15/h1-4,13-15H,5-10H2,(H,17,19)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 272.35 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(2,3-dihydro-1H-inden-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135094720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).