(6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide

C16H15BrFNO2 — CID 11494078

IUPAC(6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide
SMILESBr.Oc1ccc2c(c1O)-c1cc(F)cc3c1[C@@H](C2)NCC3
InChIInChI=1S/C16H14FNO2.BrH/c17-10-5-9-3-4-18-12-6-8-1-2-13(19)16(20)15(8)11(7-10)14(9)12;/h1-2,5,7,12,18-20H,3-4,6H2;1H/t12-;/m1./s1
InChIKeyZSCBVLGCYGRMDB-UTONKHPSSA-N
MW352.20 g/mol
LogP3.22
Rot. Bonds

About (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide

(6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide (PubChem CID 11494078) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide.

Molecular Properties

Compound Name(6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide
PubChem CID11494078
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name(6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide
SMILESBr.Oc1ccc2c(c1O)-c1cc(F)cc3c1[C@@H](C2)NCC3
InChIInChI=1S/C16H14FNO2.BrH/c17-10-5-9-3-4-18-12-6-8-1-2-13(19)16(20)15(8)11(7-10)14(9)12;/h1-2,5,7,12,18-20H,3-4,6H2;1H/t12-;/m1./s1
InChIKeyZSCBVLGCYGRMDB-UTONKHPSSA-N
XLogP3.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
The IUPAC name of (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide (CID 11494078) is (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide.
What is the SMILES notation for (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
The canonical SMILES for (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide is Br.Oc1ccc2c(c1O)-c1cc(F)cc3c1[C@@H](C2)NCC3.
What is the InChIKey of (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
The InChIKey is ZSCBVLGCYGRMDB-UTONKHPSSA-N. The full InChI is InChI=1S/C16H14FNO2.BrH/c17-10-5-9-3-4-18-12-6-8-1-2-13(19)16(20)15(8)11(7-10)14(9)12;/h1-2,5,7,12,18-20H,3-4,6H2;1H/t12-;/m1./s1.
What are the key properties of (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
(6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide has a molecular weight of 352.20 g/mol, XLogP of 3.22, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide is sourced from PubChem (CID 11494078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).