4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C28H32FN5O2 — CID 74487941

IUPAC4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(CC2CNNC2c2ccc(F)cc2)CC(OCc2ccccc2)CN1Cc1cccnc1
InChIInChI=1S/C28H32FN5O2/c29-25-10-8-23(9-11-25)28-24(14-31-32-28)16-33-17-26(36-20-21-5-2-1-3-6-21)18-34(27(35)19-33)15-22-7-4-12-30-13-22/h1-13,24,26,28,31-32H,14-20H2
InChIKeyRCAOEEAXCDPLRV-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.92
Rot. Bonds8

About 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 74487941) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID74487941
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(CC2CNNC2c2ccc(F)cc2)CC(OCc2ccccc2)CN1Cc1cccnc1
InChIInChI=1S/C28H32FN5O2/c29-25-10-8-23(9-11-25)28-24(14-31-32-28)16-33-17-26(36-20-21-5-2-1-3-6-21)18-34(27(35)19-33)15-22-7-4-12-30-13-22/h1-13,24,26,28,31-32H,14-20H2
InChIKeyRCAOEEAXCDPLRV-UHFFFAOYSA-N
XLogP2.92
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 74487941) is 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is O=C1CN(CC2CNNC2c2ccc(F)cc2)CC(OCc2ccccc2)CN1Cc1cccnc1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is RCAOEEAXCDPLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c29-25-10-8-23(9-11-25)28-24(14-31-32-28)16-33-17-26(36-20-21-5-2-1-3-6-21)18-34(27(35)19-33)15-22-7-4-12-30-13-22/h1-13,24,26,28,31-32H,14-20H2.
What are the key properties of 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 489.60 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 74487941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).