[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone

C24H26FN3O4 — CID 118639737

IUPAC[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(C3Oc4cc(F)ccc4N3C)cc2)CCN1C(=O)C1(O)CC1
InChIInChI=1S/C24H26FN3O4/c1-15-14-27(11-12-28(15)23(30)24(31)9-10-24)21(29)16-3-5-17(6-4-16)22-26(2)19-8-7-18(25)13-20(19)32-22/h3-8,13,15,22,31H,9-12,14H2,1-2H3/t15-,22?/m1/s1
InChIKeyXJAXCYJVDYUEEG-JGHKVMFLSA-N
MW439.49 g/mol
LogP2.55
Rot. Bonds3

About [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone

[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 118639737) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
PubChem CID118639737
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(C3Oc4cc(F)ccc4N3C)cc2)CCN1C(=O)C1(O)CC1
InChIInChI=1S/C24H26FN3O4/c1-15-14-27(11-12-28(15)23(30)24(31)9-10-24)21(29)16-3-5-17(6-4-16)22-26(2)19-8-7-18(25)13-20(19)32-22/h3-8,13,15,22,31H,9-12,14H2,1-2H3/t15-,22?/m1/s1
InChIKeyXJAXCYJVDYUEEG-JGHKVMFLSA-N
XLogP2.55
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
CID 139377588
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
[4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone
CID 146244664
[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118639584
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639814
[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 84513587
[4-(5-fluoroindol-1-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199045
[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639736
[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110416916
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone (CID 118639737) is [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(C3Oc4cc(F)ccc4N3C)cc2)CCN1C(=O)C1(O)CC1.
What is the InChIKey of [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is XJAXCYJVDYUEEG-JGHKVMFLSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-15-14-27(11-12-28(15)23(30)24(31)9-10-24)21(29)16-3-5-17(6-4-16)22-26(2)19-8-7-18(25)13-20(19)32-22/h3-8,13,15,22,31H,9-12,14H2,1-2H3/t15-,22?/m1/s1.
What are the key properties of [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 439.49 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 118639737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).