1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea

C25H26N4O3 — CID 11718943

IUPAC1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)c1
InChIInChI=1S/C25H26N4O3/c30-24(29-16-15-28-13-11-21(29)12-14-28)23-10-9-22(32-23)18-5-4-8-20(17-18)27-25(31)26-19-6-2-1-3-7-19/h1-10,17,21H,11-16H2,(H2,26,27,31)
InChIKeyIGODLZLZTYPPIM-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.51
Rot. Bonds4

About 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea

1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea (PubChem CID 11718943) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
PubChem CID11718943
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)c1
InChIInChI=1S/C25H26N4O3/c30-24(29-16-15-28-13-11-21(29)12-14-28)23-10-9-22(32-23)18-5-4-8-20(17-18)27-25(31)26-19-6-2-1-3-7-19/h1-10,17,21H,11-16H2,(H2,26,27,31)
InChIKeyIGODLZLZTYPPIM-UHFFFAOYSA-N
XLogP4.51
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
CID 11676336
(E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 159129074
N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide
CID 58707833
1,4-diazabicyclo[3.2.2]nonan-4-yl-(5-phenylfuran-3-yl)methanone
CID 10063161
(3R)-N-phenyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 34568931
1-(3-fluorophenyl)-3-[[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]methyl]urea
CID 56503675
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(benzenesulfonamido)phenyl]furan-2-carboxamide
CID 18181787
cyclopropyl-[4-(5-phenylfuran-2-carbonyl)piperazin-1-yl]methanone
CID 166208842
N-[(3R,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-5-phenylfuran-2-carboxamide
CID 59113576
1,4-diazabicyclo[3.2.1]octan-4-yl-(5-phenyl-1,3-oxazol-2-yl)methanone;hydrochloride
CID 69434311
5-(3-aminophenyl)-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]furan-2-carboxamide
CID 20815050
1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone
CID 68596839

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea (CID 11718943) is 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)c1.
What is the InChIKey of 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
The InChIKey is IGODLZLZTYPPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-24(29-16-15-28-13-11-21(29)12-14-28)23-10-9-22(32-23)18-5-4-8-20(17-18)27-25(31)26-19-6-2-1-3-7-19/h1-10,17,21H,11-16H2,(H2,26,27,31).
What are the key properties of 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea has a molecular weight of 430.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 11718943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).