4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole

C16H17BrF2N2O — CID 171567923

IUPAC4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole
SMILESCC1c2c(cc3c(cnn3C3CCCCO3)c2Br)CC1(F)F
InChIInChI=1S/C16H17BrF2N2O/c1-9-14-10(7-16(9,18)19)6-12-11(15(14)17)8-20-21(12)13-4-2-3-5-22-13/h6,8-9,13H,2-5,7H2,1H3
InChIKeyNLHFWQZLKXNTGX-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.79
Rot. Bonds1

About 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole

4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole (PubChem CID 171567923) has the molecular formula C16H17BrF2N2O and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole.

Molecular Properties

Compound Name4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole
PubChem CID171567923
Molecular FormulaC16H17BrF2N2O
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole
SMILESCC1c2c(cc3c(cnn3C3CCCCO3)c2Br)CC1(F)F
InChIInChI=1S/C16H17BrF2N2O/c1-9-14-10(7-16(9,18)19)6-12-11(15(14)17)8-20-21(12)13-4-2-3-5-22-13/h6,8-9,13H,2-5,7H2,1H3
InChIKeyNLHFWQZLKXNTGX-UHFFFAOYSA-N
XLogP4.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol
CID 171567802
(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
CID 171567825
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid
CID 171613305
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
2-[(1R,2R)-2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethanol
CID 171613608
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
CID 177330332

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole?
The IUPAC name of 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole (CID 171567923) is 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole.
What is the SMILES notation for 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole?
The canonical SMILES for 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole is CC1c2c(cc3c(cnn3C3CCCCO3)c2Br)CC1(F)F.
What is the InChIKey of 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole?
The InChIKey is NLHFWQZLKXNTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2O/c1-9-14-10(7-16(9,18)19)6-12-11(15(14)17)8-20-21(12)13-4-2-3-5-22-13/h6,8-9,13H,2-5,7H2,1H3.
What are the key properties of 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole?
4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole has a molecular weight of 371.23 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole is sourced from PubChem (CID 171567923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).