(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C21H26FN3O4S — CID 78880568

IUPAC(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1
InChIInChI=1S/C21H26FN3O4S/c22-18-6-3-5-17(15-18)21(26)24-10-4-9-23(13-14-24)16-19-7-8-20(29-19)30(27,28)25-11-1-2-12-25/h3,5-8,15H,1-2,4,9-14,16H2
InChIKeyKPFMLYXKKPWDEY-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.55
Rot. Bonds5

About (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone

(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 78880568) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID78880568
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1
InChIInChI=1S/C21H26FN3O4S/c22-18-6-3-5-17(15-18)21(26)24-10-4-9-23(13-14-24)16-19-7-8-20(29-19)30(27,28)25-11-1-2-12-25/h3,5-8,15H,1-2,4,9-14,16H2
InChIKeyKPFMLYXKKPWDEY-UHFFFAOYSA-N
XLogP2.55
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 55728971
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 138386689
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 111439517
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 78880568) is (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1cccc(F)c1)N1CCCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KPFMLYXKKPWDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c22-18-6-3-5-17(15-18)21(26)24-10-4-9-23(13-14-24)16-19-7-8-20(29-19)30(27,28)25-11-1-2-12-25/h3,5-8,15H,1-2,4,9-14,16H2.
What are the key properties of (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78880568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).