CID 166548214

C30H34B3FN4O4 — CID 166548214

IUPAC—
SMILESCC.[B]C([B])([B])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)NC(=O)OC(C)(C)C)cccc32)c2c(F)cccc21
InChIInChI=1S/C28H28B3FN4O4.C2H6/c1-26(2,3)40-25(38)34-27(4,5)13-12-17-8-6-10-20-18(17)16-39-15-14-35(20)23-22-19(32)9-7-11-21(22)36(24(37)33-23)28(29,30)31;1-2/h6-11H,14-16H2,1-5H3,(H,34,38);1-2H3
InChIKeyPDKVSLOGISAFHY-UHFFFAOYSA-N
MW566.06 g/mol
LogP3.96
Rot. Bonds3

About CID 166548214

CID 166548214 (PubChem CID 166548214) has the molecular formula C30H34B3FN4O4 and a molecular weight of 566.06 g/mol.

Molecular Properties

Compound NameCID 166548214
PubChem CID166548214
Molecular FormulaC30H34B3FN4O4
Molecular Weight566.06 g/mol
Exact Mass566.28
IUPAC Name—
SMILESCC.[B]C([B])([B])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)NC(=O)OC(C)(C)C)cccc32)c2c(F)cccc21
InChIInChI=1S/C28H28B3FN4O4.C2H6/c1-26(2,3)40-25(38)34-27(4,5)13-12-17-8-6-10-20-18(17)16-39-15-14-35(20)23-22-19(32)9-7-11-21(22)36(24(37)33-23)28(29,30)31;1-2/h6-11H,14-16H2,1-5H3,(H,34,38);1-2H3
InChIKeyPDKVSLOGISAFHY-UHFFFAOYSA-N
XLogP3.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 166548322
CID 166548322
tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate
CID 166549278
1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide
CID 167365445
N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166549163
N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166548128
CID 166548395
CID 166548395
1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one
CID 167365383
1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 167378524
5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
CID 167365331
5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
CID 167365465
4-[6-[2-(2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-5-fluoro-1-(trideuteriomethyl)quinazolin-2-one
CID 167365340
N-[1-[2-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]ethynyl]cyclopropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166549277

Frequently Asked Questions

What is the IUPAC name of CID 166548214?
The IUPAC name of CID 166548214 (CID 166548214) is not available.
What is the SMILES notation for CID 166548214?
The canonical SMILES for CID 166548214 is CC.[B]C([B])([B])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)NC(=O)OC(C)(C)C)cccc32)c2c(F)cccc21.
What is the InChIKey of CID 166548214?
The InChIKey is PDKVSLOGISAFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28B3FN4O4.C2H6/c1-26(2,3)40-25(38)34-27(4,5)13-12-17-8-6-10-20-18(17)16-39-15-14-35(20)23-22-19(32)9-7-11-21(22)36(24(37)33-23)28(29,30)31;1-2/h6-11H,14-16H2,1-5H3,(H,34,38);1-2H3.
What are the key properties of CID 166548214?
CID 166548214 has a molecular weight of 566.06 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166548214 is sourced from PubChem (CID 166548214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).