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

C23H27FN2O3 — CID 55526801

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)/C=C/c3ccc(OC)c(F)c3)CC2)cc1
InChIInChI=1S/C23H27FN2O3/c1-28-20-8-4-19(5-9-20)17-25-12-3-13-26(15-14-25)23(27)11-7-18-6-10-22(29-2)21(24)16-18/h4-11,16H,3,12-15,17H2,1-2H3/b11-7+
InChIKeyKLMYRILLCUGPNG-YRNVUSSQSA-N
MW398.48 g/mol
LogP3.59
Rot. Bonds6

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

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 55526801) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID55526801
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)/C=C/c3ccc(OC)c(F)c3)CC2)cc1
InChIInChI=1S/C23H27FN2O3/c1-28-20-8-4-19(5-9-20)17-25-12-3-13-26(15-14-25)23(27)11-7-18-6-10-22(29-2)21(24)16-18/h4-11,16H,3,12-15,17H2,1-2H3/b11-7+
InChIKeyKLMYRILLCUGPNG-YRNVUSSQSA-N
XLogP3.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 46547105
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19297076
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
(E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 39457453
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781130
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 55526801) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one is COc1ccc(CN2CCCN(C(=O)/C=C/c3ccc(OC)c(F)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is KLMYRILLCUGPNG-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-28-20-8-4-19(5-9-20)17-25-12-3-13-26(15-14-25)23(27)11-7-18-6-10-22(29-2)21(24)16-18/h4-11,16H,3,12-15,17H2,1-2H3/b11-7+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 398.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55526801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).