(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole

C18H19BrN2O — CID 171567825

IUPAC(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
SMILESC#C[C@@H]1CCCc2cc3c(cnn3C3CCCCO3)c(Br)c21
InChIInChI=1S/C18H19BrN2O/c1-2-12-6-5-7-13-10-15-14(18(19)17(12)13)11-20-21(15)16-8-3-4-9-22-16/h1,10-12,16H,3-9H2/t12-,16?/m1/s1
InChIKeyFDBGHTWFMJCNMI-ZGTOLYCTSA-N
MW359.27 g/mol
LogP4.55
Rot. Bonds1

About (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole

(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole (PubChem CID 171567825) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole.

Molecular Properties

Compound Name(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
PubChem CID171567825
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
SMILESC#C[C@@H]1CCCc2cc3c(cnn3C3CCCCO3)c(Br)c21
InChIInChI=1S/C18H19BrN2O/c1-2-12-6-5-7-13-10-15-14(18(19)17(12)13)11-20-21(15)16-8-3-4-9-22-16/h1,10-12,16H,3-9H2/t12-,16?/m1/s1
InChIKeyFDBGHTWFMJCNMI-ZGTOLYCTSA-N
XLogP4.55
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole
CID 171567923
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-methyl-1-(oxan-2-yl)indazole
CID 71307646
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
2-[(1R,2R)-2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethanol
CID 171613608
6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715
4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol
CID 171567802
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
CID 177330332
4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304

Frequently Asked Questions

What is the IUPAC name of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?
The IUPAC name of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole (CID 171567825) is (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole.
What is the SMILES notation for (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?
The canonical SMILES for (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole is C#C[C@@H]1CCCc2cc3c(cnn3C3CCCCO3)c(Br)c21.
What is the InChIKey of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?
The InChIKey is FDBGHTWFMJCNMI-ZGTOLYCTSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-2-12-6-5-7-13-10-15-14(18(19)17(12)13)11-20-21(15)16-8-3-4-9-22-16/h1,10-12,16H,3-9H2/t12-,16?/m1/s1.
What are the key properties of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?
(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole has a molecular weight of 359.27 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole is sourced from PubChem (CID 171567825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).