[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea

C21H22ClFN4O4 — CID 10026701

IUPAC[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea
SMILESNC(=O)Nc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C21H22ClFN4O4/c22-12-7-18(26-21(24)29)20(25-10-12)30-11-19(28)27-14-3-4-15(27)9-17(8-14)31-16-5-1-13(23)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11H2,(H3,24,26,29)/t14-,15+,17?
InChIKeySQCDIDLLQWVPRR-FKEKPDDDSA-N
MW448.88 g/mol
LogP3.34
Rot. Bonds6

About [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea

[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea (PubChem CID 10026701) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea
PubChem CID10026701
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea
SMILESNC(=O)Nc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C21H22ClFN4O4/c22-12-7-18(26-21(24)29)20(25-10-12)30-11-19(28)27-14-3-4-15(27)9-17(8-14)31-16-5-1-13(23)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11H2,(H3,24,26,29)/t14-,15+,17?
InChIKeySQCDIDLLQWVPRR-FKEKPDDDSA-N
XLogP3.34
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea?
The IUPAC name of [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea (CID 10026701) is [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea.
What is the SMILES notation for [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea?
The canonical SMILES for [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea is NC(=O)Nc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.
What is the InChIKey of [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea?
The InChIKey is SQCDIDLLQWVPRR-FKEKPDDDSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c22-12-7-18(26-21(24)29)20(25-10-12)30-11-19(28)27-14-3-4-15(27)9-17(8-14)31-16-5-1-13(23)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11H2,(H3,24,26,29)/t14-,15+,17?.
What are the key properties of [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea?
[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea has a molecular weight of 448.88 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]urea is sourced from PubChem (CID 10026701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).