CID 89294345

C25H36BFN2O5 — CID 89294345

IUPAC—
SMILES[B]c1ccc(F)c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)C2C(=O)N[C@H]2C[C@H]3CC([C@@H]2C)C3(C)C)c1OC
InChIInChI=1S/C25H36BFN2O5/c1-12-16-8-14(25(16,3)4)9-19(12)28-24(32)22-21(13(2)31)20(11-30)34-29(22)10-15-18(27)7-6-17(26)23(15)33-5/h6-7,12-14,16,19-22,30-31H,8-11H2,1-5H3,(H,28,32)/t12-,13-,14+,16?,19-,20-,21+,22?/m0/s1
InChIKeySYKMGAZUKYEBFL-ALZMDKKBSA-N
MW474.38 g/mol
LogP1.29
Rot. Bonds7

About CID 89294345

CID 89294345 (PubChem CID 89294345) has the molecular formula C25H36BFN2O5 and a molecular weight of 474.38 g/mol.

Molecular Properties

Compound NameCID 89294345
PubChem CID89294345
Molecular FormulaC25H36BFN2O5
Molecular Weight474.38 g/mol
Exact Mass474.27
IUPAC Name—
SMILES[B]c1ccc(F)c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)C2C(=O)N[C@H]2C[C@H]3CC([C@@H]2C)C3(C)C)c1OC
InChIInChI=1S/C25H36BFN2O5/c1-12-16-8-14(25(16,3)4)9-19(12)28-24(32)22-21(13(2)31)20(11-30)34-29(22)10-15-18(27)7-6-17(26)23(15)33-5/h6-7,12-14,16,19-22,30-31H,8-11H2,1-5H3,(H,28,32)/t12-,13-,14+,16?,19-,20-,21+,22?/m0/s1
InChIKeySYKMGAZUKYEBFL-ALZMDKKBSA-N
XLogP1.29
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419560
(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419623
(3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419645
(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419703
(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419711
(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419743
(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419866
(4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419922
(3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419949
(3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419983
(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58420042
(3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58420083

Frequently Asked Questions

What is the IUPAC name of CID 89294345?
The IUPAC name of CID 89294345 (CID 89294345) is not available.
What is the SMILES notation for CID 89294345?
The canonical SMILES for CID 89294345 is [B]c1ccc(F)c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)C2C(=O)N[C@H]2C[C@H]3CC([C@@H]2C)C3(C)C)c1OC.
What is the InChIKey of CID 89294345?
The InChIKey is SYKMGAZUKYEBFL-ALZMDKKBSA-N. The full InChI is InChI=1S/C25H36BFN2O5/c1-12-16-8-14(25(16,3)4)9-19(12)28-24(32)22-21(13(2)31)20(11-30)34-29(22)10-15-18(27)7-6-17(26)23(15)33-5/h6-7,12-14,16,19-22,30-31H,8-11H2,1-5H3,(H,28,32)/t12-,13-,14+,16?,19-,20-,21+,22?/m0/s1.
What are the key properties of CID 89294345?
CID 89294345 has a molecular weight of 474.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89294345 is sourced from PubChem (CID 89294345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).