(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H26FN3O3 — CID 98177188

IUPAC(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3O3/c24-17-5-7-18(8-6-17)25-10-12-26(13-11-25)19(28)2-1-9-27-22(29)20-15-3-4-16(14-15)21(20)23(27)30/h3-8,15-16,20-21H,1-2,9-14H2/t15-,16-,20-,21+/m0/s1
InChIKeyAPGRBDOWDOVVDE-SNHGZMDHSA-N
MW411.48 g/mol
LogP2.06
Rot. Bonds5

About (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98177188) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98177188
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3O3/c24-17-5-7-18(8-6-17)25-10-12-26(13-11-25)19(28)2-1-9-27-22(29)20-15-3-4-16(14-15)21(20)23(27)30/h3-8,15-16,20-21H,1-2,9-14H2/t15-,16-,20-,21+/m0/s1
InChIKeyAPGRBDOWDOVVDE-SNHGZMDHSA-N
XLogP2.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 171989374
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25266539
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
(1R,2S,6S,7R)-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177219
3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78356622
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78346637

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98177188) is (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is APGRBDOWDOVVDE-SNHGZMDHSA-N. The full InChI is InChI=1S/C23H26FN3O3/c24-17-5-7-18(8-6-17)25-10-12-26(13-11-25)19(28)2-1-9-27-22(29)20-15-3-4-16(14-15)21(20)23(27)30/h3-8,15-16,20-21H,1-2,9-14H2/t15-,16-,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 411.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98177188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).