4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol

C19H20BrNO2 — CID 92894491

IUPAC4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol
SMILESCc1cc(C)c2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccc(O)c(Br)c1)N2
InChIInChI=1S/C19H20BrNO2/c1-10-7-11(2)17-14(8-10)19-13(5-6-23-19)18(21-17)12-3-4-16(22)15(20)9-12/h3-4,7-9,13,18-19,21-22H,5-6H2,1-2H3/t13-,18-,19-/m0/s1
InChIKeyCIQUHVLYSKUYMO-AGRHKRQWSA-N
MW374.28 g/mol
LogP5.02
Rot. Bonds1

About 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol

4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol (PubChem CID 92894491) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol.

Molecular Properties

Compound Name4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol
PubChem CID92894491
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol
SMILESCc1cc(C)c2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccc(O)c(Br)c1)N2
InChIInChI=1S/C19H20BrNO2/c1-10-7-11(2)17-14(8-10)19-13(5-6-23-19)18(21-17)12-3-4-16(22)15(20)9-12/h3-4,7-9,13,18-19,21-22H,5-6H2,1-2H3/t13-,18-,19-/m0/s1
InChIKeyCIQUHVLYSKUYMO-AGRHKRQWSA-N
XLogP5.02
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol with MolForge

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Related Compounds

3-(7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 75553160
methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate
CID 50813332
(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367415
(4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92894445
(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 46367426
(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 135070669
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 53013816
4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17238197
5-(2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912682

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol?
The IUPAC name of 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol (CID 92894491) is 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol.
What is the SMILES notation for 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol?
The canonical SMILES for 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol is Cc1cc(C)c2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccc(O)c(Br)c1)N2.
What is the InChIKey of 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol?
The InChIKey is CIQUHVLYSKUYMO-AGRHKRQWSA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-10-7-11(2)17-14(8-10)19-13(5-6-23-19)18(21-17)12-3-4-16(22)15(20)9-12/h3-4,7-9,13,18-19,21-22H,5-6H2,1-2H3/t13-,18-,19-/m0/s1.
What are the key properties of 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol?
4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol has a molecular weight of 374.28 g/mol, XLogP of 5.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol is sourced from PubChem (CID 92894491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).