(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H31FN4O4 — CID 171153798

IUPAC(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(COc1ccc(F)cc1)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C24H31FN4O4/c25-19-4-6-20(7-5-19)33-16-23(31)26-8-10-27(11-9-26)24(32)28-13-17-12-18(15-28)21-2-1-3-22(30)29(21)14-17/h4-7,17-18,21H,1-3,8-16H2/t17?,18?,21-/m1/s1
InChIKeyWOQJKWZZEASZRZ-WIXQSORDSA-N
MW458.53 g/mol
LogP1.80
Rot. Bonds3

About (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171153798) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171153798
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(COc1ccc(F)cc1)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C24H31FN4O4/c25-19-4-6-20(7-5-19)33-16-23(31)26-8-10-27(11-9-26)24(32)28-13-17-12-18(15-28)21-2-1-3-22(30)29(21)14-17/h4-7,17-18,21H,1-3,8-16H2/t17?,18?,21-/m1/s1
InChIKeyWOQJKWZZEASZRZ-WIXQSORDSA-N
XLogP1.80
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153740
N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]-2-phenylacetamide
CID 134804170
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195686
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110708825
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
(1R,2R,9S)-N-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110194945
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 121022722
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171153798) is (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(COc1ccc(F)cc1)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is WOQJKWZZEASZRZ-WIXQSORDSA-N. The full InChI is InChI=1S/C24H31FN4O4/c25-19-4-6-20(7-5-19)33-16-23(31)26-8-10-27(11-9-26)24(32)28-13-17-12-18(15-28)21-2-1-3-22(30)29(21)14-17/h4-7,17-18,21H,1-3,8-16H2/t17?,18?,21-/m1/s1.
What are the key properties of (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 458.53 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171153798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).