(2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline

C15H25BrClNO2 — CID 163119427

IUPAC(2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline
SMILESCOC1CCC2NC(C)C3C[C@@H]([C@](C)(Cl)Br)OC3C2C1
InChIInChI=1S/C15H25BrClNO2/c1-8-10-7-13(15(2,16)17)20-14(10)11-6-9(19-3)4-5-12(11)18-8/h8-14,18H,4-7H2,1-3H3/t8?,9?,10?,11?,12?,13-,14?,15-/m0/s1
InChIKeyWHUIJKNECZYGEK-QXRABXPZSA-N
MW366.73 g/mol
LogP3.29
Rot. Bonds2

About (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline

(2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline (PubChem CID 163119427) has the molecular formula C15H25BrClNO2 and a molecular weight of 366.73 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline
PubChem CID163119427
Molecular FormulaC15H25BrClNO2
Molecular Weight366.73 g/mol
Exact Mass365.08
IUPAC Name(2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline
SMILESCOC1CCC2NC(C)C3C[C@@H]([C@](C)(Cl)Br)OC3C2C1
InChIInChI=1S/C15H25BrClNO2/c1-8-10-7-13(15(2,16)17)20-14(10)11-6-9(19-3)4-5-12(11)18-8/h8-14,18H,4-7H2,1-3H3/t8?,9?,10?,11?,12?,13-,14?,15-/m0/s1
InChIKeyWHUIJKNECZYGEK-QXRABXPZSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline?
The IUPAC name of (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline (CID 163119427) is (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline?
The canonical SMILES for (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline is COC1CCC2NC(C)C3C[C@@H]([C@](C)(Cl)Br)OC3C2C1.
What is the InChIKey of (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline?
The InChIKey is WHUIJKNECZYGEK-QXRABXPZSA-N. The full InChI is InChI=1S/C15H25BrClNO2/c1-8-10-7-13(15(2,16)17)20-14(10)11-6-9(19-3)4-5-12(11)18-8/h8-14,18H,4-7H2,1-3H3/t8?,9?,10?,11?,12?,13-,14?,15-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline?
(2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline has a molecular weight of 366.73 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-bromo-1-chloroethyl]-8-methoxy-4-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 163119427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).