1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one

C28H31N3O2 — CID 123843755

IUPAC1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CN2CCC=NC=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C28H31N3O2/c1-2-4-28(32)31-15-11-21(20-31)19-30-14-3-13-29-18-26(30)23-7-5-22(6-8-23)24-9-10-27-25(17-24)12-16-33-27/h5-10,12-13,16-18,21H,2-4,11,14-15,19-20H2,1H3
InChIKeyXVIRPUIYNRDGSR-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.82
Rot. Bonds6

About 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one

1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 123843755) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one
PubChem CID123843755
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CN2CCC=NC=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C28H31N3O2/c1-2-4-28(32)31-15-11-21(20-31)19-30-14-3-13-29-18-26(30)23-7-5-22(6-8-23)24-9-10-27-25(17-24)12-16-33-27/h5-10,12-13,16-18,21H,2-4,11,14-15,19-20H2,1H3
InChIKeyXVIRPUIYNRDGSR-UHFFFAOYSA-N
XLogP5.82
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-benzofuran-5-yl)phenyl]-2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 71276775
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 71087539
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
CID 131999283
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N-methylbenzimidazole-4-carboxamide
CID 77148301
N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 78047403
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one (CID 123843755) is 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC(CN2CCC=NC=C2c2ccc(-c3ccc4occc4c3)cc2)C1.
What is the InChIKey of 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is XVIRPUIYNRDGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-2-4-28(32)31-15-11-21(20-31)19-30-14-3-13-29-18-26(30)23-7-5-22(6-8-23)24-9-10-27-25(17-24)12-16-33-27/h5-10,12-13,16-18,21H,2-4,11,14-15,19-20H2,1H3.
What are the key properties of 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one?
1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 441.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[4-(1-benzofuran-5-yl)phenyl]-5,6-dihydro-1,4-diazepin-4-yl]methyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 123843755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).