(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one

C29H31FN2O3 — CID 68746656

IUPAC(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(-c3ccccc3OC)ccc2N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C29H31FN2O3/c1-31-15-6-16-32(18-17-31)27-13-10-22(24-7-4-5-8-29(24)35-3)19-25(27)28(33)14-11-21-9-12-23(34-2)20-26(21)30/h4-5,7-14,19-20H,6,15-18H2,1-3H3/b14-11+
InChIKeyIZFHQWQEPTXLJB-SDNWHVSQSA-N
MW474.58 g/mol
LogP5.55
Rot. Bonds7

About (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one

(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68746656) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
PubChem CID68746656
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(-c3ccccc3OC)ccc2N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C29H31FN2O3/c1-31-15-6-16-32(18-17-31)27-13-10-22(24-7-4-5-8-29(24)35-3)19-25(27)28(33)14-11-21-9-12-23(34-2)20-26(21)30/h4-5,7-14,19-20H,6,15-18H2,1-3H3/b14-11+
InChIKeyIZFHQWQEPTXLJB-SDNWHVSQSA-N
XLogP5.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744805
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744400
1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68747246
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 10253720
(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68746517
3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744017
3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 68742637
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 11443385
3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69226978
1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745002
1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744086
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68744169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one (CID 68746656) is (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(-c3ccccc3OC)ccc2N2CCCN(C)CC2)c(F)c1.
What is the InChIKey of (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is IZFHQWQEPTXLJB-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-31-15-6-16-32(18-17-31)27-13-10-22(24-7-4-5-8-29(24)35-3)19-25(27)28(33)14-11-21-9-12-23(34-2)20-26(21)30/h4-5,7-14,19-20H,6,15-18H2,1-3H3/b14-11+.
What are the key properties of (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 474.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68746656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).