1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea

C24H28FN5O2 — CID 11633514

IUPAC1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea
SMILESN#Cc1ccc(CN2CC3CN(CCN(Cc4ccc(F)cc4)C(N)=O)CC(C2)O3)cc1
InChIInChI=1S/C24H28FN5O2/c25-21-7-5-20(6-8-21)13-30(24(27)31)10-9-28-14-22-16-29(17-23(15-28)32-22)12-19-3-1-18(11-26)2-4-19/h1-8,22-23H,9-10,12-17H2,(H2,27,31)
InChIKeyKWLPRFMGXDKTKQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.16
Rot. Bonds7

About 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea

1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea (PubChem CID 11633514) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea
PubChem CID11633514
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea
SMILESN#Cc1ccc(CN2CC3CN(CCN(Cc4ccc(F)cc4)C(N)=O)CC(C2)O3)cc1
InChIInChI=1S/C24H28FN5O2/c25-21-7-5-20(6-8-21)13-30(24(27)31)10-9-28-14-22-16-29(17-23(15-28)32-22)12-19-3-1-18(11-26)2-4-19/h1-8,22-23H,9-10,12-17H2,(H2,27,31)
InChIKeyKWLPRFMGXDKTKQ-UHFFFAOYSA-N
XLogP2.16
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea (CID 11633514) is 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea is N#Cc1ccc(CN2CC3CN(CCN(Cc4ccc(F)cc4)C(N)=O)CC(C2)O3)cc1.
What is the InChIKey of 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is KWLPRFMGXDKTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-21-7-5-20(6-8-21)13-30(24(27)31)10-9-28-14-22-16-29(17-23(15-28)32-22)12-19-3-1-18(11-26)2-4-19/h1-8,22-23H,9-10,12-17H2,(H2,27,31).
What are the key properties of 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea?
1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 437.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 11633514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).