5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one

C30H41FN2O5 — CID 46103422

IUPAC5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C30H41FN2O5/c1-21(2)26-9-8-22(3)14-28(26)38-20-30(35)33-11-5-10-32(12-13-33)17-25-16-27(34)29(19-36-25)37-18-23-6-4-7-24(31)15-23/h4,6-7,15-16,19,21-22,26,28H,5,8-14,17-18,20H2,1-3H3/t22-,26+,28-/m1/s1
InChIKeyBDCWSUBVPDERIW-AEAGWUPHSA-N
MW528.67 g/mol
LogP4.87
Rot. Bonds9

About 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one

5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one (PubChem CID 46103422) has the molecular formula C30H41FN2O5 and a molecular weight of 528.67 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one
PubChem CID46103422
Molecular FormulaC30H41FN2O5
Molecular Weight528.67 g/mol
Exact Mass528.30
IUPAC Name5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C30H41FN2O5/c1-21(2)26-9-8-22(3)14-28(26)38-20-30(35)33-11-5-10-32(12-13-33)17-25-16-27(34)29(19-36-25)37-18-23-6-4-7-24(31)15-23/h4,6-7,15-16,19,21-22,26,28H,5,8-14,17-18,20H2,1-3H3/t22-,26+,28-/m1/s1
InChIKeyBDCWSUBVPDERIW-AEAGWUPHSA-N
XLogP4.87
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one (CID 46103422) is 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1.
What is the InChIKey of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one?
The InChIKey is BDCWSUBVPDERIW-AEAGWUPHSA-N. The full InChI is InChI=1S/C30H41FN2O5/c1-21(2)26-9-8-22(3)14-28(26)38-20-30(35)33-11-5-10-32(12-13-33)17-25-16-27(34)29(19-36-25)37-18-23-6-4-7-24(31)15-23/h4,6-7,15-16,19,21-22,26,28H,5,8-14,17-18,20H2,1-3H3/t22-,26+,28-/m1/s1.
What are the key properties of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one?
5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one has a molecular weight of 528.67 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).