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

C25H26N4O3 — CID 11676336

IUPAC1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)cc1
InChIInChI=1S/C25H26N4O3/c30-24(29-17-16-28-14-12-21(29)13-15-28)23-11-10-22(32-23)18-6-8-20(9-7-18)27-25(31)26-19-4-2-1-3-5-19/h1-11,21H,12-17H2,(H2,26,27,31)
InChIKeyOZGMQWMLZOZJHJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.51
Rot. Bonds4

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

1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea (PubChem CID 11676336) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
PubChem CID11676336
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)cc1
InChIInChI=1S/C25H26N4O3/c30-24(29-17-16-28-14-12-21(29)13-15-28)23-11-10-22(32-23)18-6-8-20(9-7-18)27-25(31)26-19-4-2-1-3-5-19/h1-11,21H,12-17H2,(H2,26,27,31)
InChIKeyOZGMQWMLZOZJHJ-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea (CID 11676336) is 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)cc1.
What is the InChIKey of 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
The InChIKey is OZGMQWMLZOZJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-24(29-17-16-28-14-12-21(29)13-15-28)23-11-10-22(32-23)18-6-8-20(9-7-18)27-25(31)26-19-4-2-1-3-5-19/h1-11,21H,12-17H2,(H2,26,27,31).
What are the key properties of 1-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea?
1-[4-[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-[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 11676336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).