[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea

C23H24ClFN4O3 — CID 58946717

IUPAC[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2COCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H24ClFN4O3/c24-17-5-3-16(21(9-17)27-23(26)31)4-8-22(30)29-19-11-28(12-20(29)14-32-13-19)10-15-1-6-18(25)7-2-15/h1-9,19-20H,10-14H2,(H3,26,27,31)/b8-4+
InChIKeyICYHXAZDGFXPBV-XBXARRHUSA-N
MW458.92 g/mol
LogP3.09
Rot. Bonds5

About [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea

[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea (PubChem CID 58946717) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea
PubChem CID58946717
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2COCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H24ClFN4O3/c24-17-5-3-16(21(9-17)27-23(26)31)4-8-22(30)29-19-11-28(12-20(29)14-32-13-19)10-15-1-6-18(25)7-2-15/h1-9,19-20H,10-14H2,(H3,26,27,31)/b8-4+
InChIKeyICYHXAZDGFXPBV-XBXARRHUSA-N
XLogP3.09
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea with MolForge

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Related Compounds

(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
CID 157276496
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea
CID 58946919
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-propan-2-ylurea
CID 58946877
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-propylurea
CID 58946893
tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 58946742
[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride
CID 69367346
[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68537909
tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate
CID 58946737
(E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
CID 159934169
N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 10001921
N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide
CID 58946920

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea?
The IUPAC name of [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea (CID 58946717) is [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea?
The canonical SMILES for [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea is NC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2COCC1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea?
The InChIKey is ICYHXAZDGFXPBV-XBXARRHUSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c24-17-5-3-16(21(9-17)27-23(26)31)4-8-22(30)29-19-11-28(12-20(29)14-32-13-19)10-15-1-6-18(25)7-2-15/h1-9,19-20H,10-14H2,(H3,26,27,31)/b8-4+.
What are the key properties of [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea?
[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea has a molecular weight of 458.92 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea is sourced from PubChem (CID 58946717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).