(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

C24H28FN3O2 — CID 143125624

IUPAC(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
SMILESCOc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N)cc1C
InChIInChI=1S/C24H28FN3O2/c1-16-11-22(26)18(12-23(16)30-2)5-10-24(29)28-20-8-9-21(28)15-27(14-20)13-17-3-6-19(25)7-4-17/h3-7,10-12,20-21H,8-9,13-15,26H2,1-2H3/b10-5+
InChIKeyUUQLXASYCVXIGT-BJMVGYQFSA-N
MW409.51 g/mol
LogP3.61
Rot. Bonds5

About (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

(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 (PubChem CID 143125624) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143125624
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(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
SMILESCOc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N)cc1C
InChIInChI=1S/C24H28FN3O2/c1-16-11-22(26)18(12-23(16)30-2)5-10-24(29)28-20-8-9-21(28)15-27(14-20)13-17-3-6-19(25)7-4-17/h3-7,10-12,20-21H,8-9,13-15,26H2,1-2H3/b10-5+
InChIKeyUUQLXASYCVXIGT-BJMVGYQFSA-N
XLogP3.61
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.61
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

(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
(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
6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 69383625
(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 58946771
3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 58946966
N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 69366961
N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 69367046
[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
(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
3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one
CID 91451074
[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
9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane
CID 58946903

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N)cc1C.
What is the InChIKey of (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?
The InChIKey is UUQLXASYCVXIGT-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-16-11-22(26)18(12-23(16)30-2)5-10-24(29)28-20-8-9-21(28)15-27(14-20)13-17-3-6-19(25)7-4-17/h3-7,10-12,20-21H,8-9,13-15,26H2,1-2H3/b10-5+.
What are the key properties of (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?
(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 has a molecular weight of 409.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143125624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).