[4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C33H43FN4O4 — CID 146244634

IUPAC[4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESNC1CC(c2cccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)c(F)c3)c2)N(C2CCCCCCCC2)O1
InChIInChI=1S/C33H43FN4O4/c34-28-21-24(12-13-27(28)31(39)36-16-18-37(19-17-36)32(40)33(41)14-15-33)23-8-7-9-25(20-23)29-22-30(35)42-38(29)26-10-5-3-1-2-4-6-11-26/h7-9,12-13,20-21,26,29-30,41H,1-6,10-11,14-19,22,35H2
InChIKeyGWYJURHYYUXKFC-UHFFFAOYSA-N
MW578.73 g/mol
LogP4.77
Rot. Bonds5

About [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 146244634) has the molecular formula C33H43FN4O4 and a molecular weight of 578.73 g/mol. Its IUPAC name is [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID146244634
Molecular FormulaC33H43FN4O4
Molecular Weight578.73 g/mol
Exact Mass578.33
IUPAC Name[4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESNC1CC(c2cccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)c(F)c3)c2)N(C2CCCCCCCC2)O1
InChIInChI=1S/C33H43FN4O4/c34-28-21-24(12-13-27(28)31(39)36-16-18-37(19-17-36)32(40)33(41)14-15-33)23-8-7-9-25(20-23)29-22-30(35)42-38(29)26-10-5-3-1-2-4-6-11-26/h7-9,12-13,20-21,26,29-30,41H,1-6,10-11,14-19,22,35H2
InChIKeyGWYJURHYYUXKFC-UHFFFAOYSA-N
XLogP4.77
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199112
[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621873
N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclohexanecarboxamide
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(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119373691
[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
CID 139377588
4-(3-cyclobutylphenyl)-2-fluorobenzoic acid
CID 114605034
[4-(cyclobutylamino)piperidin-1-yl]-(2-fluoro-4-phenylphenyl)methanone
CID 146140219
N-hydroxy-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclobutanecarboxamide
CID 139377302
[4-(4-ethyl-2-hydroxy-4-propyl-2,3-dihydro-1H-quinolin-3-yl)-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 155196950
N-hydroxy-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanecarboxamide
CID 139377421
N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclobutanecarboxamide
CID 118633865
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 146244634) is [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is NC1CC(c2cccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)c(F)c3)c2)N(C2CCCCCCCC2)O1.
What is the InChIKey of [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is GWYJURHYYUXKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O4/c34-28-21-24(12-13-27(28)31(39)36-16-18-37(19-17-36)32(40)33(41)14-15-33)23-8-7-9-25(20-23)29-22-30(35)42-38(29)26-10-5-3-1-2-4-6-11-26/h7-9,12-13,20-21,26,29-30,41H,1-6,10-11,14-19,22,35H2.
What are the key properties of [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 578.73 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146244634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).