(1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol

C17H21BrFNO2 — CID 58950966

IUPAC(1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol
SMILESCN1CC=C([C@]2(O)c3c(Br)ccc(F)c3[C@H](O)C2(C)C)CC1
InChIInChI=1S/C17H21BrFNO2/c1-16(2)15(21)13-12(19)5-4-11(18)14(13)17(16,22)10-6-8-20(3)9-7-10/h4-6,15,21-22H,7-9H2,1-3H3/t15-,17-/m0/s1
InChIKeyYTZYSHMAOKMWGO-RDJZCZTQSA-N
MW370.26 g/mol
LogP3.11
Rot. Bonds1

About (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol

(1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol (PubChem CID 58950966) has the molecular formula C17H21BrFNO2 and a molecular weight of 370.26 g/mol. Its IUPAC name is (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol.

Molecular Properties

Compound Name(1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol
PubChem CID58950966
Molecular FormulaC17H21BrFNO2
Molecular Weight370.26 g/mol
Exact Mass369.07
IUPAC Name(1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol
SMILESCN1CC=C([C@]2(O)c3c(Br)ccc(F)c3[C@H](O)C2(C)C)CC1
InChIInChI=1S/C17H21BrFNO2/c1-16(2)15(21)13-12(19)5-4-11(18)14(13)17(16,22)10-6-8-20(3)9-7-10/h4-6,15,21-22H,7-9H2,1-3H3/t15-,17-/m0/s1
InChIKeyYTZYSHMAOKMWGO-RDJZCZTQSA-N
XLogP3.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol?
The IUPAC name of (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol (CID 58950966) is (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol.
What is the SMILES notation for (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol?
The canonical SMILES for (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol is CN1CC=C([C@]2(O)c3c(Br)ccc(F)c3[C@H](O)C2(C)C)CC1.
What is the InChIKey of (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol?
The InChIKey is YTZYSHMAOKMWGO-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H21BrFNO2/c1-16(2)15(21)13-12(19)5-4-11(18)14(13)17(16,22)10-6-8-20(3)9-7-10/h4-6,15,21-22H,7-9H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol?
(1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol has a molecular weight of 370.26 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-4-bromo-7-fluoro-2,2-dimethyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indene-1,3-diol is sourced from PubChem (CID 58950966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).