5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole

C32H42BrF2IN6O2 — CID 160781012

IUPAC5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
SMILESCN[C@H]1CCCC[C@H]1NC.Fc1nn(C2CCCCO2)c2ccc(Br)cc12.Fc1nn(C2CCCCO2)c2ccc(I)cc12
InChIInChI=1S/C12H12BrFN2O.C12H12FIN2O.C8H18N2/c13-8-4-5-10-9(7-8)12(14)15-16(10)11-3-1-2-6-17-11;13-12-9-7-8(14)4-5-10(9)16(15-12)11-3-1-2-6-17-11;1-9-7-5-3-4-6-8(7)10-2/h2*4-5,7,11H,1-3,6H2;7-10H,3-6H2,1-2H3/t;;7-,8+
InChIKeySAONWHBSQQKCLV-ZXXZIBSASA-N
MW787.53 g/mol
LogP7.85
Rot. Bonds4

About 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole

5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole (PubChem CID 160781012) has the molecular formula C32H42BrF2IN6O2 and a molecular weight of 787.53 g/mol. Its IUPAC name is 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
PubChem CID160781012
Molecular FormulaC32H42BrF2IN6O2
Molecular Weight787.53 g/mol
Exact Mass786.16
IUPAC Name5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
SMILESCN[C@H]1CCCC[C@H]1NC.Fc1nn(C2CCCCO2)c2ccc(Br)cc12.Fc1nn(C2CCCCO2)c2ccc(I)cc12
InChIInChI=1S/C12H12BrFN2O.C12H12FIN2O.C8H18N2/c13-8-4-5-10-9(7-8)12(14)15-16(10)11-3-1-2-6-17-11;13-12-9-7-8(14)4-5-10(9)16(15-12)11-3-1-2-6-17-11;1-9-7-5-3-4-6-8(7)10-2/h2*4-5,7,11H,1-3,6H2;7-10H,3-6H2,1-2H3/t;;7-,8+
InChIKeySAONWHBSQQKCLV-ZXXZIBSASA-N
XLogP7.85
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.53
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane
CID 157326177
5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
CID 129411061
5-bromo-3-(cyclopropylmethyl)-1-(oxan-2-yl)indazole
CID 166722465
5-bromo-3-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)indazole
CID 166551429
5-bromo-1-(oxan-2-yl)-3-[(E)-2-phenylethenyl]indazole
CID 156792609
(6-chloropyridazin-3-yl)-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]methanone
CID 167294821
6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 86676267
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate
CID 168931532
5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
CID 154620217
5-bromo-1-(oxan-2-yl)indazole;ethane;2-methylpropan-2-ol
CID 143864203
5-bromo-1-(oxan-2-yl)-N-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]indazole-3-carboxamide
CID 139431399

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole?
The IUPAC name of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole (CID 160781012) is 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole is CN[C@H]1CCCC[C@H]1NC.Fc1nn(C2CCCCO2)c2ccc(Br)cc12.Fc1nn(C2CCCCO2)c2ccc(I)cc12.
What is the InChIKey of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole?
The InChIKey is SAONWHBSQQKCLV-ZXXZIBSASA-N. The full InChI is InChI=1S/C12H12BrFN2O.C12H12FIN2O.C8H18N2/c13-8-4-5-10-9(7-8)12(14)15-16(10)11-3-1-2-6-17-11;13-12-9-7-8(14)4-5-10(9)16(15-12)11-3-1-2-6-17-11;1-9-7-5-3-4-6-8(7)10-2/h2*4-5,7,11H,1-3,6H2;7-10H,3-6H2,1-2H3/t;;7-,8+.
What are the key properties of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole?
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole has a molecular weight of 787.53 g/mol, XLogP of 7.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole is sourced from PubChem (CID 160781012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).