CID 172783264

C23H26BClN2O3 — CID 172783264

IUPAC—
SMILES[B][C@H](CC(C)C)NC(=O)C1(Cc2ccccc2)CC(COc2cccc(Cl)c2)=NO1
InChIInChI=1S/C23H26BClN2O3/c1-16(2)11-21(24)26-22(28)23(13-17-7-4-3-5-8-17)14-19(27-30-23)15-29-20-10-6-9-18(25)12-20/h3-10,12,16,21H,11,13-15H2,1-2H3,(H,26,28)/t21-,23?/m0/s1
InChIKeyONVIQDSVDDPBBS-BBQAJUCSSA-N
MW424.74 g/mol
LogP4.13
Rot. Bonds9

About CID 172783264

CID 172783264 (PubChem CID 172783264) has the molecular formula C23H26BClN2O3 and a molecular weight of 424.74 g/mol.

Molecular Properties

Compound NameCID 172783264
PubChem CID172783264
Molecular FormulaC23H26BClN2O3
Molecular Weight424.74 g/mol
Exact Mass424.17
IUPAC Name—
SMILES[B][C@H](CC(C)C)NC(=O)C1(Cc2ccccc2)CC(COc2cccc(Cl)c2)=NO1
InChIInChI=1S/C23H26BClN2O3/c1-16(2)11-21(24)26-22(28)23(13-17-7-4-3-5-8-17)14-19(27-30-23)15-29-20-10-6-9-18(25)12-20/h3-10,12,16,21H,11,13-15H2,1-2H3,(H,26,28)/t21-,23?/m0/s1
InChIKeyONVIQDSVDDPBBS-BBQAJUCSSA-N
XLogP4.13
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.74
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
CID 163398280
[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 174058331
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398087
methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
[1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058437
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
[(1R)-1-[[5-benzyl-3-[2-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398635
5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide
CID 170550324
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802

Frequently Asked Questions

What is the IUPAC name of CID 172783264?
The IUPAC name of CID 172783264 (CID 172783264) is not available.
What is the SMILES notation for CID 172783264?
The canonical SMILES for CID 172783264 is [B][C@H](CC(C)C)NC(=O)C1(Cc2ccccc2)CC(COc2cccc(Cl)c2)=NO1.
What is the InChIKey of CID 172783264?
The InChIKey is ONVIQDSVDDPBBS-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H26BClN2O3/c1-16(2)11-21(24)26-22(28)23(13-17-7-4-3-5-8-17)14-19(27-30-23)15-29-20-10-6-9-18(25)12-20/h3-10,12,16,21H,11,13-15H2,1-2H3,(H,26,28)/t21-,23?/m0/s1.
What are the key properties of CID 172783264?
CID 172783264 has a molecular weight of 424.74 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172783264 is sourced from PubChem (CID 172783264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).