1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane

C19H21FN4O — CID 56884532

IUPAC1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)cc1
InChIInChI=1S/C19H21FN4O/c20-15-2-4-16(5-3-15)24-11-1-10-23(12-13-24)14-17-6-7-19(25-17)18-8-9-21-22-18/h2-9H,1,10-14H2,(H,21,22)
InChIKeyMMLPNKKYWDRYBO-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.52
Rot. Bonds4

About 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane

1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane (PubChem CID 56884532) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane
PubChem CID56884532
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)cc1
InChIInChI=1S/C19H21FN4O/c20-15-2-4-16(5-3-15)24-11-1-10-23(12-13-24)14-17-6-7-19(25-17)18-8-9-21-22-18/h2-9H,1,10-14H2,(H,21,22)
InChIKeyMMLPNKKYWDRYBO-UHFFFAOYSA-N
XLogP3.52
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane (CID 56884532) is 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane is Fc1ccc(N2CCCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane?
The InChIKey is MMLPNKKYWDRYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c20-15-2-4-16(5-3-15)24-11-1-10-23(12-13-24)14-17-6-7-19(25-17)18-8-9-21-22-18/h2-9H,1,10-14H2,(H,21,22).
What are the key properties of 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane?
1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane has a molecular weight of 340.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 56884532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).