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

C19H22N4O3 — CID 133120578

IUPAC(1R,5S)-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+/m1/s1
InChIKeyBWXXHOYXQZQHGZ-CVEARBPZSA-N
MW354.41 g/mol
LogP1.57
Rot. Bonds4

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

(1R,5S)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133120578) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1R,5S)-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(1R,5S)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133120578
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(1R,5S)-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+/m1/s1
InChIKeyBWXXHOYXQZQHGZ-CVEARBPZSA-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

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 16673635
7-(3,4-Difluorobenzyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,7-diazaspiro[4.5]decane
CID 45198042
1-(3,4-Difluorobenzyl)-5-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-azepanone
CID 45933254
(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
1-(2,4-Difluorobenzyl)-5-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-azepanone
CID 118756519
1-(3-{1-[(4-Methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine
CID 42512112
N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 25371465
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095239
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095240
N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 42526497
N-(3,4-difluorobenzyl)-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}propanamide
CID 45168393
N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45246888

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-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 (1R,5S)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133120578) is (1R,5S)-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 (1R,5S)-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 (1R,5S)-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 (1R,5S)-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-CVEARBPZSA-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+/m1/s1.
What are the key properties of (1R,5S)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-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 (1R,5S)-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 133120578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).