(1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C26H25ClFN3O3 — CID 98187138

IUPAC(1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H25ClFN3O3/c27-19-8-7-17(31-25(33)22-15-5-6-16(13-15)23(22)26(31)34)14-18(19)24(32)30-11-9-29(10-12-30)21-4-2-1-3-20(21)28/h1-4,7-8,14-16,22-23H,5-6,9-13H2/t15-,16-,22-,23-/m0/s1
InChIKeyRLPYAKLRZJYNJW-ZMMDUFCOSA-N
MW481.96 g/mol
LogP3.98
Rot. Bonds3

About (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98187138) has the molecular formula C26H25ClFN3O3 and a molecular weight of 481.96 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98187138
Molecular FormulaC26H25ClFN3O3
Molecular Weight481.96 g/mol
Exact Mass481.16
IUPAC Name(1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H25ClFN3O3/c27-19-8-7-17(31-25(33)22-15-5-6-16(13-15)23(22)26(31)34)14-18(19)24(32)30-11-9-29(10-12-30)21-4-2-1-3-20(21)28/h1-4,7-8,14-16,22-23H,5-6,9-13H2/t15-,16-,22-,23-/m0/s1
InChIKeyRLPYAKLRZJYNJW-ZMMDUFCOSA-N
XLogP3.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98141453
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553
(2-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3648748
(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398785
(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546488
[4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
CID 26478620
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720573
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 124715368
2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide
CID 98351981

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98187138) is (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RLPYAKLRZJYNJW-ZMMDUFCOSA-N. The full InChI is InChI=1S/C26H25ClFN3O3/c27-19-8-7-17(31-25(33)22-15-5-6-16(13-15)23(22)26(31)34)14-18(19)24(32)30-11-9-29(10-12-30)21-4-2-1-3-20(21)28/h1-4,7-8,14-16,22-23H,5-6,9-13H2/t15-,16-,22-,23-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 481.96 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98187138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).