(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H24N2O3 — CID 135091379

IUPAC(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)c(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)c(C)c1
InChIInChI=1S/C18H24N2O3/c1-11-5-12(2)16(13(3)6-11)18(22)20-7-14-9-23-10-15(8-20)19(4)17(14)21/h5-6,14-15H,7-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyQRQGQTYMQSQDGQ-CABCVRRESA-N
MW316.40 g/mol
LogP1.54
Rot. Bonds1

About (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135091379) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135091379
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)c(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)c(C)c1
InChIInChI=1S/C18H24N2O3/c1-11-5-12(2)16(13(3)6-11)18(22)20-7-14-9-23-10-15(8-20)19(4)17(14)21/h5-6,14-15H,7-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyQRQGQTYMQSQDGQ-CABCVRRESA-N
XLogP1.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135091379) is (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1cc(C)c(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)c(C)c1.
What is the InChIKey of (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is QRQGQTYMQSQDGQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N2O3/c1-11-5-12(2)16(13(3)6-11)18(22)20-7-14-9-23-10-15(8-20)19(4)17(14)21/h5-6,14-15H,7-10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 316.40 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135091379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).