[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone

C24H30N2O2 — CID 171678486

IUPAC[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2[C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C24H30N2O2/c1-18(2)12-19-8-10-21(11-9-19)24(27)26-22-14-25(15-23(26)17-28-16-22)13-20-6-4-3-5-7-20/h3-11,18,22-23H,12-17H2,1-2H3/t22-,23+
InChIKeyOFRPDYNXVLZFBJ-ZRZAMGCNSA-N
MW378.52 g/mol
LogP3.61
Rot. Bonds5

About [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone

[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone (PubChem CID 171678486) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone
PubChem CID171678486
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2[C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C24H30N2O2/c1-18(2)12-19-8-10-21(11-9-19)24(27)26-22-14-25(15-23(26)17-28-16-22)13-20-6-4-3-5-7-20/h3-11,18,22-23H,12-17H2,1-2H3/t22-,23+
InChIKeyOFRPDYNXVLZFBJ-ZRZAMGCNSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
CID 98193938
N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 11134584
[(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone
CID 171678491
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 124627933
(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
CID 98193939
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-(4-propan-2-yloxyphenyl)methanone
CID 71795929
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 46213434

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone?
The IUPAC name of [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone (CID 171678486) is [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone is CC(C)Cc1ccc(C(=O)N2[C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)cc1.
What is the InChIKey of [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone?
The InChIKey is OFRPDYNXVLZFBJ-ZRZAMGCNSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-18(2)12-19-8-10-21(11-9-19)24(27)26-22-14-25(15-23(26)17-28-16-22)13-20-6-4-3-5-7-20/h3-11,18,22-23H,12-17H2,1-2H3/t22-,23+.
What are the key properties of [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone?
[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone has a molecular weight of 378.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 171678486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).