9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C27H29NO3 — CID 171953338

IUPAC9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2cccc(OCc3ccccc3)c2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C27H29NO3/c29-27(23-12-7-13-26(14-23)31-18-22-10-5-2-6-11-22)15-24-19-30-20-25(16-27)28(24)17-21-8-3-1-4-9-21/h1-14,24-25,29H,15-20H2
InChIKeyCVLGMWGRCXIKGX-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.52
Rot. Bonds6

About 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171953338) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171953338
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2cccc(OCc3ccccc3)c2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C27H29NO3/c29-27(23-12-7-13-26(14-23)31-18-22-10-5-2-6-11-22)15-24-19-30-20-25(16-27)28(24)17-21-8-3-1-4-9-21/h1-14,24-25,29H,15-20H2
InChIKeyCVLGMWGRCXIKGX-UHFFFAOYSA-N
XLogP4.52
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953339
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952968
9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957196
9-benzyl-7-(4-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964690
9-benzyl-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963156
9-benzyl-7-(2,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958616
benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
CID 171961087

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171953338) is 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is OC1(c2cccc(OCc3ccccc3)c2)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is CVLGMWGRCXIKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c29-27(23-12-7-13-26(14-23)31-18-22-10-5-2-6-11-22)15-24-19-30-20-25(16-27)28(24)17-21-8-3-1-4-9-21/h1-14,24-25,29H,15-20H2.
What are the key properties of 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 415.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171953338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).