1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C30H38FN5O4 — CID 166897459

IUPAC1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCc1cccc(C2(F)CCN(C(=O)Cn3nc(C(=O)N4CCN(C(=O)CO)CC4)c4c3C[C@H]3[C@@H](C)[C@@H]43)CC2)c1C
InChIInChI=1S/C30H38FN5O4/c1-18-5-4-6-22(19(18)2)30(31)7-9-33(10-8-30)24(38)16-36-23-15-21-20(3)26(21)27(23)28(32-36)29(40)35-13-11-34(12-14-35)25(39)17-37/h4-6,20-21,26,37H,7-17H2,1-3H3/t20-,21+,26-/m1/s1
InChIKeyLCZKUBSQDQGIMB-YZIHRLCOSA-N
MW551.66 g/mol
LogP2.17
Rot. Bonds5

About 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 166897459) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
PubChem CID166897459
Molecular FormulaC30H38FN5O4
Molecular Weight551.66 g/mol
Exact Mass551.29
IUPAC Name1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCc1cccc(C2(F)CCN(C(=O)Cn3nc(C(=O)N4CCN(C(=O)CO)CC4)c4c3C[C@H]3[C@@H](C)[C@@H]43)CC2)c1C
InChIInChI=1S/C30H38FN5O4/c1-18-5-4-6-22(19(18)2)30(31)7-9-33(10-8-30)24(38)16-36-23-15-21-20(3)26(21)27(23)28(32-36)29(40)35-13-11-34(12-14-35)25(39)17-37/h4-6,20-21,26,37H,7-17H2,1-3H3/t20-,21+,26-/m1/s1
InChIKeyLCZKUBSQDQGIMB-YZIHRLCOSA-N
XLogP2.17
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone with MolForge

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 167307168
2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]ethanone
CID 151352645
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(2R,4R)-9-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166572766
2-[(2R,4R)-9-[4-(aminomethyl)-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572984
2-[3-(2,2-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572831
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone
CID 166573139
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-hydroxyazepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573046
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166572949
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(2R,4R)-9-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166573151
2-[3-[4-(aminomethyl)-4-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573034
2-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573068
1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166573096

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 166897459) is 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is Cc1cccc(C2(F)CCN(C(=O)Cn3nc(C(=O)N4CCN(C(=O)CO)CC4)c4c3C[C@H]3[C@@H](C)[C@@H]43)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The InChIKey is LCZKUBSQDQGIMB-YZIHRLCOSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-18-5-4-6-22(19(18)2)30(31)7-9-33(10-8-30)24(38)16-36-23-15-21-20(3)26(21)27(23)28(32-36)29(40)35-13-11-34(12-14-35)25(39)17-37/h4-6,20-21,26,37H,7-17H2,1-3H3/t20-,21+,26-/m1/s1.
What are the key properties of 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 551.66 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)-4-fluoropiperidin-1-yl]-2-[(2R,3R,4S)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 166897459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).