(E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C23H25ClFN3O — CID 69367507

IUPAC(E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N)cc1Cl
InChIInChI=1S/C23H25ClFN3O/c1-15-10-20(22(26)11-21(15)24)23(29)8-9-28-18-6-7-19(28)14-27(13-18)12-16-2-4-17(25)5-3-16/h2-5,8-11,18-19H,6-7,12-14,26H2,1H3/b9-8+
InChIKeyJTAGDPFFJPVOSF-CMDGGOBGSA-N
MW413.92 g/mol
LogP4.41
Rot. Bonds5

About (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

(E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 69367507) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID69367507
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name(E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N)cc1Cl
InChIInChI=1S/C23H25ClFN3O/c1-15-10-20(22(26)11-21(15)24)23(29)8-9-28-18-6-7-19(28)14-27(13-18)12-16-2-4-17(25)5-3-16/h2-5,8-11,18-19H,6-7,12-14,26H2,1H3/b9-8+
InChIKeyJTAGDPFFJPVOSF-CMDGGOBGSA-N
XLogP4.41
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-methylbenzamide;hydrochloride
CID 173163781
(E)-3-(2-amino-5-methoxy-4-methylphenyl)-1-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 143125624
(E)-3-[2-amino-4-methyl-5-(trifluoromethoxy)phenyl]-1-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 143125629
[1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea
CID 69386331
[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
1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 91319827
N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide
CID 58946761
1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90702892
[4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium
CID 143125485
N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]acetamide
CID 162028486
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 69367507) is (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is Cc1cc(C(=O)/C=C/N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N)cc1Cl.
What is the InChIKey of (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is JTAGDPFFJPVOSF-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-15-10-20(22(26)11-21(15)24)23(29)8-9-28-18-6-7-19(28)14-27(13-18)12-16-2-4-17(25)5-3-16/h2-5,8-11,18-19H,6-7,12-14,26H2,1H3/b9-8+.
What are the key properties of (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
(E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 413.92 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 69367507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).