(1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H22N4O3 — CID 72892289

IUPAC(1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1nonc1CC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H22N4O3/c1-13-17(21-26-20-13)9-18(24)22-11-15-7-8-16(12-22)23(19(15)25)10-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m0/s1
InChIKeyBWXXHOYXQZQHGZ-JKSUJKDBSA-N
MW354.41 g/mol
LogP1.57
Rot. Bonds4

About (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72892289) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72892289
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1nonc1CC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H22N4O3/c1-13-17(21-26-20-13)9-18(24)22-11-15-7-8-16(12-22)23(19(15)25)10-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m0/s1
InChIKeyBWXXHOYXQZQHGZ-JKSUJKDBSA-N
XLogP1.57
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72892289) is (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1nonc1CC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O.
What is the InChIKey of (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is BWXXHOYXQZQHGZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-17(21-26-20-13)9-18(24)22-11-15-7-8-16(12-22)23(19(15)25)10-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 354.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72892289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).