[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone

C22H27FN2O3 — CID 27307701

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C22H27FN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-10-8-24(9-11-25)16-7-5-4-6-15(16)23/h4-7,17,26H,8-13H2,1-3H3/t17-/m0/s1
InChIKeyKYVZKVLCZIDQHJ-KRWDZBQOSA-N
MW386.47 g/mol
LogP3.70
Rot. Bonds2

About [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone (PubChem CID 27307701) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
PubChem CID27307701
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C22H27FN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-10-8-24(9-11-25)16-7-5-4-6-15(16)23/h4-7,17,26H,8-13H2,1-3H3/t17-/m0/s1
InChIKeyKYVZKVLCZIDQHJ-KRWDZBQOSA-N
XLogP3.70
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 7581205
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 2530805
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-4-propan-2-yl-1,3-oxazol-5-yl)methanone
CID 110684687
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
[4-(2-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51155040
N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 18834996
(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate
CID 18835052
1-[4-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 46043392
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387959
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
CID 19158938

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone (CID 27307701) is [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone is Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1[C@@H](O)CC(C)(C)C2.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
The InChIKey is KYVZKVLCZIDQHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-10-8-24(9-11-25)16-7-5-4-6-15(16)23/h4-7,17,26H,8-13H2,1-3H3/t17-/m0/s1.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone has a molecular weight of 386.47 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[(4S)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 27307701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).