1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea

C16H19ClN4O3 — CID 72917249

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESO=C1COc2c(Cl)cc(NC(=O)NC3CN4CCC3CC4)cc2N1
InChIInChI=1S/C16H19ClN4O3/c17-11-5-10(6-12-15(11)24-8-14(22)19-12)18-16(23)20-13-7-21-3-1-9(13)2-4-21/h5-6,9,13H,1-4,7-8H2,(H,19,22)(H2,18,20,23)
InChIKeyBOFMBENHUJZWRW-UHFFFAOYSA-N
MW350.81 g/mol
LogP1.89
Rot. Bonds2

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea (PubChem CID 72917249) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea
PubChem CID72917249
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESO=C1COc2c(Cl)cc(NC(=O)NC3CN4CCC3CC4)cc2N1
InChIInChI=1S/C16H19ClN4O3/c17-11-5-10(6-12-15(11)24-8-14(22)19-12)18-16(23)20-13-7-21-3-1-9(13)2-4-21/h5-6,9,13H,1-4,7-8H2,(H,19,22)(H2,18,20,23)
InChIKeyBOFMBENHUJZWRW-UHFFFAOYSA-N
XLogP1.89
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 118768407
1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea
CID 72940540
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 19871131
1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
CID 126435100
1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea
CID 125164881
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate
CID 139653229
(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
CID 133132773
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
CID 70054019

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea (CID 72917249) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea is O=C1COc2c(Cl)cc(NC(=O)NC3CN4CCC3CC4)cc2N1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The InChIKey is BOFMBENHUJZWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c17-11-5-10(6-12-15(11)24-8-14(22)19-12)18-16(23)20-13-7-21-3-1-9(13)2-4-21/h5-6,9,13H,1-4,7-8H2,(H,19,22)(H2,18,20,23).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea has a molecular weight of 350.81 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 72917249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).