N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide

C27H25F2N3O2 — CID 24737289

IUPACN-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C27H25F2N3O2/c28-22-5-1-4-19(15-22)20-8-9-26-21(14-20)16-25(34-26)18-31-10-3-11-32(13-12-31)27(33)30-24-7-2-6-23(29)17-24/h1-2,4-9,14-17H,3,10-13,18H2,(H,30,33)
InChIKeyGSNPNRGKOHBSSI-UHFFFAOYSA-N
MW461.51 g/mol
LogP6.12
Rot. Bonds4

About N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide

N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 24737289) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID24737289
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC NameN-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C27H25F2N3O2/c28-22-5-1-4-19(15-22)20-8-9-26-21(14-20)16-25(34-26)18-31-10-3-11-32(13-12-31)27(33)30-24-7-2-6-23(29)17-24/h1-2,4-9,14-17H,3,10-13,18H2,(H,30,33)
InChIKeyGSNPNRGKOHBSSI-UHFFFAOYSA-N
XLogP6.12
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide
CID 24736183
[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 24737275
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
CID 24737280
1-ethyl-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736185
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 24736188
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 24736187
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 24736176
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
N-(3-fluorophenyl)-4-(3-hydroxypropyl)piperazine-1-carboxamide;hydroiodide
CID 173123175
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide (CID 24737289) is N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(F)c1)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GSNPNRGKOHBSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c28-22-5-1-4-19(15-22)20-8-9-26-21(14-20)16-25(34-26)18-31-10-3-11-32(13-12-31)27(33)30-24-7-2-6-23(29)17-24/h1-2,4-9,14-17H,3,10-13,18H2,(H,30,33).
What are the key properties of N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide?
N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24737289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).