[3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C22H19F2N3O4 — CID 118621481

IUPAC[3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccc(F)cc3o2)c(F)c1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H19F2N3O4/c23-14-2-4-17-18(12-14)31-19(25-17)15-3-1-13(11-16(15)24)20(28)26-7-9-27(10-8-26)21(29)22(30)5-6-22/h1-4,11-12,30H,5-10H2
InChIKeyARMLIEKTLOJADB-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.58
Rot. Bonds3

About [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 118621481) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID118621481
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name[3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccc(F)cc3o2)c(F)c1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H19F2N3O4/c23-14-2-4-17-18(12-14)31-19(25-17)15-3-1-13(11-16(15)24)20(28)26-7-9-27(10-8-26)21(29)22(30)5-6-22/h1-4,11-12,30H,5-10H2
InChIKeyARMLIEKTLOJADB-UHFFFAOYSA-N
XLogP2.58
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-fluoroquinazolin-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621615
cyclopropyl-[4-[4-(6-fluoro-1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone
CID 123320554
[4-(3-chloro-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244720
[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377327
2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
CID 118621853
[4-(5-fluoroindol-1-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199045
1-[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251541
(6-fluoro-1,3-benzoxazol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 10038393
[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118621704
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 26396934

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 118621481) is [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2nc3ccc(F)cc3o2)c(F)c1)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is ARMLIEKTLOJADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c23-14-2-4-17-18(12-14)31-19(25-17)15-3-1-13(11-16(15)24)20(28)26-7-9-27(10-8-26)21(29)22(30)5-6-22/h1-4,11-12,30H,5-10H2.
What are the key properties of [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 427.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118621481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).