4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

C24H25FN2O2 — CID 3706698

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESO=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc3c(cc2o1)CCCC3
InChIInChI=1S/C24H25FN2O2/c25-21-7-3-4-8-22(21)27-11-9-26(10-12-27)16-19-15-24(28)29-23-14-18-6-2-1-5-17(18)13-20(19)23/h3-4,7-8,13-15H,1-2,5-6,9-12,16H2
InChIKeyNHJMKULKNFLREN-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.13
Rot. Bonds3

About 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (PubChem CID 3706698) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
PubChem CID3706698
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESO=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc3c(cc2o1)CCCC3
InChIInChI=1S/C24H25FN2O2/c25-21-7-3-4-8-22(21)27-11-9-26(10-12-27)16-19-15-24(28)29-23-14-18-6-2-1-5-17(18)13-20(19)23/h3-4,7-8,13-15H,1-2,5-6,9-12,16H2
InChIKeyNHJMKULKNFLREN-UHFFFAOYSA-N
XLogP4.13
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (CID 3706698) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is O=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc3c(cc2o1)CCCC3.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The InChIKey is NHJMKULKNFLREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c25-21-7-3-4-8-22(21)27-11-9-26(10-12-27)16-19-15-24(28)29-23-14-18-6-2-1-5-17(18)13-20(19)23/h3-4,7-8,13-15H,1-2,5-6,9-12,16H2.
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one has a molecular weight of 392.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is sourced from PubChem (CID 3706698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).