[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone

C24H27NO2 — CID 96541488

IUPAC[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
SMILESCOc1ccccc1[C@@H]1C[C@@H]1C(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C24H27NO2/c1-27-22-13-6-5-12-19(22)20-15-21(20)23(26)25-16-18-11-7-8-14-24(18,25)17-9-3-2-4-10-17/h2-6,9-10,12-13,18,20-21H,7-8,11,14-16H2,1H3/t18-,20+,21+,24-/m1/s1
InChIKeyHDYOHIPUTVLDED-KDNSLJGTSA-N
MW361.49 g/mol
LogP4.73
Rot. Bonds4

About [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone

[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone (PubChem CID 96541488) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
PubChem CID96541488
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
SMILESCOc1ccccc1[C@@H]1C[C@@H]1C(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C24H27NO2/c1-27-22-13-6-5-12-19(22)20-15-21(20)23(26)25-16-18-11-7-8-14-24(18,25)17-9-3-2-4-10-17/h2-6,9-10,12-13,18,20-21H,7-8,11,14-16H2,1H3/t18-,20+,21+,24-/m1/s1
InChIKeyHDYOHIPUTVLDED-KDNSLJGTSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
The IUPAC name of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone (CID 96541488) is [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
The canonical SMILES for [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone is COc1ccccc1[C@@H]1C[C@@H]1C(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1.
What is the InChIKey of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
The InChIKey is HDYOHIPUTVLDED-KDNSLJGTSA-N. The full InChI is InChI=1S/C24H27NO2/c1-27-22-13-6-5-12-19(22)20-15-21(20)23(26)25-16-18-11-7-8-14-24(18,25)17-9-3-2-4-10-17/h2-6,9-10,12-13,18,20-21H,7-8,11,14-16H2,1H3/t18-,20+,21+,24-/m1/s1.
What are the key properties of [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone?
[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone is sourced from PubChem (CID 96541488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).