[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol

C24H31BrN2O — CID 70690652

IUPAC[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21
InChIInChI=1S/C24H31BrN2O/c1-3-26(4-2)24-21(16-28)20-15-27(14-17-8-6-5-7-9-17)23(22(20)24)18-10-12-19(25)13-11-18/h5-13,20-24,28H,3-4,14-16H2,1-2H3/t20-,21+,22+,23-,24-/m0/s1
InChIKeySHPCAECDGCBRNC-JTKSJCOOSA-N
MW443.43 g/mol
LogP4.57
Rot. Bonds7

About [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol

[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol (PubChem CID 70690652) has the molecular formula C24H31BrN2O and a molecular weight of 443.43 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol
PubChem CID70690652
Molecular FormulaC24H31BrN2O
Molecular Weight443.43 g/mol
Exact Mass442.16
IUPAC Name[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21
InChIInChI=1S/C24H31BrN2O/c1-3-26(4-2)24-21(16-28)20-15-27(14-17-8-6-5-7-9-17)23(22(20)24)18-10-12-19(25)13-11-18/h5-13,20-24,28H,3-4,14-16H2,1-2H3/t20-,21+,22+,23-,24-/m0/s1
InChIKeySHPCAECDGCBRNC-JTKSJCOOSA-N
XLogP4.57
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol (CID 70690652) is [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol.
What is the SMILES notation for [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The canonical SMILES for [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol is CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21.
What is the InChIKey of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The InChIKey is SHPCAECDGCBRNC-JTKSJCOOSA-N. The full InChI is InChI=1S/C24H31BrN2O/c1-3-26(4-2)24-21(16-28)20-15-27(14-17-8-6-5-7-9-17)23(22(20)24)18-10-12-19(25)13-11-18/h5-13,20-24,28H,3-4,14-16H2,1-2H3/t20-,21+,22+,23-,24-/m0/s1.
What are the key properties of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol has a molecular weight of 443.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methanol is sourced from PubChem (CID 70690652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).