4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C24H25N3O2 — CID 37279831

IUPAC4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)/C=C/c3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C24H25N3O2/c25-17-20-2-4-21(5-3-20)18-26-11-1-12-27(14-13-26)24(28)9-7-19-6-8-23-22(16-19)10-15-29-23/h2-9,16H,1,10-15,18H2/b9-7+
InChIKeyUCWPBPGSTDBWSW-VQHVLOKHSA-N
MW387.48 g/mol
LogP3.24
Rot. Bonds4

About 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37279831) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37279831
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)/C=C/c3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C24H25N3O2/c25-17-20-2-4-21(5-3-20)18-26-11-1-12-27(14-13-26)24(28)9-7-19-6-8-23-22(16-19)10-15-29-23/h2-9,16H,1,10-15,18H2/b9-7+
InChIKeyUCWPBPGSTDBWSW-VQHVLOKHSA-N
XLogP3.24
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.24
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

4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487618
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277949
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31915285
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 39539318
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 71901749
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 24669752
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
CID 126809497
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31725733

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37279831) is 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)/C=C/c3ccc4c(c3)CCO4)CC2)cc1.
What is the InChIKey of 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is UCWPBPGSTDBWSW-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H25N3O2/c25-17-20-2-4-21(5-3-20)18-26-11-1-12-27(14-13-26)24(28)9-7-19-6-8-23-22(16-19)10-15-29-23/h2-9,16H,1,10-15,18H2/b9-7+.
What are the key properties of 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37279831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).