CID 159297427

C29H35BClF2N15NaO — CID 159297427

IUPAC—
SMILESCO.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nnnn12.Cc1cc2c(cc1F)nc(N1CCNCC1)c1nnnn12.Cl.[B].[C-]#N.[Na+]
InChIInChI=1S/C14H16FN7.C13H14FN7.CN.CH4O.B.ClH.Na/c1-9-7-12-11(8-10(9)15)16-13(14-17-18-19-22(12)14)21-5-3-20(2)4-6-21;1-8-6-11-10(7-9(8)14)16-12(13-17-18-19-21(11)13)20-4-2-15-3-5-20;2*1-2;;;/h7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;;2H,1H3;;1H;/q;;-1;;;;+1
InChIKeyXLUFJRFQALRQBW-UHFFFAOYSA-N
MW716.95 g/mol
LogP-1.85
Rot. Bonds2

About CID 159297427

CID 159297427 (PubChem CID 159297427) has the molecular formula C29H35BClF2N15NaO and a molecular weight of 716.95 g/mol.

Molecular Properties

Compound NameCID 159297427
PubChem CID159297427
Molecular FormulaC29H35BClF2N15NaO
Molecular Weight716.95 g/mol
Exact Mass716.28
IUPAC Name—
SMILESCO.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nnnn12.Cc1cc2c(cc1F)nc(N1CCNCC1)c1nnnn12.Cl.[B].[C-]#N.[Na+]
InChIInChI=1S/C14H16FN7.C13H14FN7.CN.CH4O.B.ClH.Na/c1-9-7-12-11(8-10(9)15)16-13(14-17-18-19-22(12)14)21-5-3-20(2)4-6-21;1-8-6-11-10(7-9(8)14)16-12(13-17-18-19-21(11)13)20-4-2-15-3-5-20;2*1-2;;;/h7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;;2H,1H3;;1H;/q;;-1;;;;+1
InChIKeyXLUFJRFQALRQBW-UHFFFAOYSA-N
XLogP-1.85
TPSA177.71 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethylquinoxalin-2-yl)-N-(1-propylpiperidin-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 53374464
8-Fluoro-7-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
CID 58475674
7-Fluoro-8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
CID 58475698
6-Fluoro-8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
CID 58476053
2-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 69931730
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6,7-difluoro-8-methyltetrazolo[1,5-a]quinoxaline
CID 143957733
6,7-Difluoro-8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
CID 144250479
7-(2,8-Dimethylimidazo[1,2-a]pyridin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine
CID 157458752
Sodium;3-chloro-5-fluoro-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline;2,3-dichloro-5-fluoro-6-(trifluoromethyl)quinoxaline;9-fluoro-4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1-methylpiperazine;azide
CID 159346792
CID 159591921
CID 159591921
Sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide
CID 161104552
N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]tetrazolo[1,5-a]quinoxalin-4-amine
CID 166373295

Frequently Asked Questions

What is the IUPAC name of CID 159297427?
The IUPAC name of CID 159297427 (CID 159297427) is not available.
What is the SMILES notation for CID 159297427?
The canonical SMILES for CID 159297427 is CO.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nnnn12.Cc1cc2c(cc1F)nc(N1CCNCC1)c1nnnn12.Cl.[B].[C-]#N.[Na+].
What is the InChIKey of CID 159297427?
The InChIKey is XLUFJRFQALRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN7.C13H14FN7.CN.CH4O.B.ClH.Na/c1-9-7-12-11(8-10(9)15)16-13(14-17-18-19-22(12)14)21-5-3-20(2)4-6-21;1-8-6-11-10(7-9(8)14)16-12(13-17-18-19-21(11)13)20-4-2-15-3-5-20;2*1-2;;;/h7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;;2H,1H3;;1H;/q;;-1;;;;+1.
What are the key properties of CID 159297427?
CID 159297427 has a molecular weight of 716.95 g/mol, XLogP of -1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159297427 is sourced from PubChem (CID 159297427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).