(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C23H24N2O2 — CID 1011017

IUPAC(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H24N2O2/c26-22(14-12-20-8-3-1-4-9-20)24-16-7-17-25(19-18-24)23(27)15-13-21-10-5-2-6-11-21/h1-6,8-15H,7,16-19H2/b14-12+,15-13+
InChIKeyATWNVFQJWKEVPC-QUMQEAAQSA-N
MW360.46 g/mol
LogP3.47
Rot. Bonds4

About (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 1011017) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID1011017
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H24N2O2/c26-22(14-12-20-8-3-1-4-9-20)24-16-7-17-25(19-18-24)23(27)15-13-21-10-5-2-6-11-21/h1-6,8-15H,7,16-19H2/b14-12+,15-13+
InChIKeyATWNVFQJWKEVPC-QUMQEAAQSA-N
XLogP3.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 1011017) is (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is ATWNVFQJWKEVPC-QUMQEAAQSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-22(14-12-20-8-3-1-4-9-20)24-16-7-17-25(19-18-24)23(27)15-13-21-10-5-2-6-11-21/h1-6,8-15H,7,16-19H2/b14-12+,15-13+.
What are the key properties of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 360.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1011017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).