9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine

C29H35BrFN3O3 — CID 123645345

IUPAC9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
SMILESCOc1cc2c(cc1OCCCN1CCC3COCC3C1)/C(Nc1ccc(Br)cc1F)=N\C=CCC2C
InChIInChI=1S/C29H35BrFN3O3/c1-19-5-3-9-32-29(33-26-7-6-22(30)13-25(26)31)24-15-28(27(35-2)14-23(19)24)37-12-4-10-34-11-8-20-17-36-18-21(20)16-34/h3,6-7,9,13-15,19-21H,4-5,8,10-12,16-18H2,1-2H3,(H,32,33)
InChIKeyBVGAAPGZVYSKPL-UHFFFAOYSA-N
MW572.52 g/mol
LogP6.21
Rot. Bonds7

About 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine

9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine (PubChem CID 123645345) has the molecular formula C29H35BrFN3O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine.

Molecular Properties

Compound Name9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
PubChem CID123645345
Molecular FormulaC29H35BrFN3O3
Molecular Weight572.52 g/mol
Exact Mass571.18
IUPAC Name9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
SMILESCOc1cc2c(cc1OCCCN1CCC3COCC3C1)/C(Nc1ccc(Br)cc1F)=N\C=CCC2C
InChIInChI=1S/C29H35BrFN3O3/c1-19-5-3-9-32-29(33-26-7-6-22(30)13-25(26)31)24-15-28(27(35-2)14-23(19)24)37-12-4-10-34-11-8-20-17-36-18-21(20)16-34/h3,6-7,9,13-15,19-21H,4-5,8,10-12,16-18H2,1-2H3,(H,32,33)
InChIKeyBVGAAPGZVYSKPL-UHFFFAOYSA-N
XLogP6.21
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
The IUPAC name of 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine (CID 123645345) is 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine.
What is the SMILES notation for 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
The canonical SMILES for 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine is COc1cc2c(cc1OCCCN1CCC3COCC3C1)/C(Nc1ccc(Br)cc1F)=N\C=CCC2C.
What is the InChIKey of 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
The InChIKey is BVGAAPGZVYSKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN3O3/c1-19-5-3-9-32-29(33-26-7-6-22(30)13-25(26)31)24-15-28(27(35-2)14-23(19)24)37-12-4-10-34-11-8-20-17-36-18-21(20)16-34/h3,6-7,9,13-15,19-21H,4-5,8,10-12,16-18H2,1-2H3,(H,32,33).
What are the key properties of 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine has a molecular weight of 572.52 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine is sourced from PubChem (CID 123645345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).