(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone

C25H28FNO3 — CID 171943241

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone
SMILESO=C(c1cc(F)ccc1OCC1CC1)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H28FNO3/c26-20-8-9-24(30-14-18-6-7-18)23(12-20)25(28)19-10-21-15-29-16-22(11-19)27(21)13-17-4-2-1-3-5-17/h1-5,8-9,12,18-19,21-22H,6-7,10-11,13-16H2
InChIKeyODLJCYQCBAXZKG-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.48
Rot. Bonds7

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone (PubChem CID 171943241) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone
PubChem CID171943241
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone
SMILESO=C(c1cc(F)ccc1OCC1CC1)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H28FNO3/c26-20-8-9-24(30-14-18-6-7-18)23(12-20)25(28)19-10-21-15-29-16-22(11-19)27(21)13-17-4-2-1-3-5-17/h1-5,8-9,12,18-19,21-22H,6-7,10-11,13-16H2
InChIKeyODLJCYQCBAXZKG-UHFFFAOYSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone (CID 171943241) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone is O=C(c1cc(F)ccc1OCC1CC1)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone?
The InChIKey is ODLJCYQCBAXZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c26-20-8-9-24(30-14-18-6-7-18)23(12-20)25(28)19-10-21-15-29-16-22(11-19)27(21)13-17-4-2-1-3-5-17/h1-5,8-9,12,18-19,21-22H,6-7,10-11,13-16H2.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone has a molecular weight of 409.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone is sourced from PubChem (CID 171943241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).