1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea

C25H28ClFN4O3 — CID 11691624

IUPAC1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Cl)c(OC)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C25H28ClFN4O3/c1-28-25(33)29-22-12-21(26)23(34-2)11-17(22)5-10-24(32)31-19-8-9-20(31)15-30(14-19)13-16-3-6-18(27)7-4-16/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H2,28,29,33)/b10-5+
InChIKeyOEWRLZBZEGABJE-BJMVGYQFSA-N
MW486.98 g/mol
LogP4.13
Rot. Bonds6

About 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea

1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea (PubChem CID 11691624) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea
PubChem CID11691624
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Cl)c(OC)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C25H28ClFN4O3/c1-28-25(33)29-22-12-21(26)23(34-2)11-17(22)5-10-24(32)31-19-8-9-20(31)15-30(14-19)13-16-3-6-18(27)7-4-16/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H2,28,29,33)/b10-5+
InChIKeyOEWRLZBZEGABJE-BJMVGYQFSA-N
XLogP4.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea?
The IUPAC name of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea (CID 11691624) is 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea.
What is the SMILES notation for 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea?
The canonical SMILES for 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea is CNC(=O)Nc1cc(Cl)c(OC)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea?
The InChIKey is OEWRLZBZEGABJE-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-28-25(33)29-22-12-21(26)23(34-2)11-17(22)5-10-24(32)31-19-8-9-20(31)15-30(14-19)13-16-3-6-18(27)7-4-16/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H2,28,29,33)/b10-5+.
What are the key properties of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea?
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea has a molecular weight of 486.98 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea is sourced from PubChem (CID 11691624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).