N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide

C32H34ClF2N3O2 — CID 11519757

IUPACN-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)=C[C@@H]2CNC[C@H]1N2
InChIInChI=1S/C32H34ClF2N3O2/c1-38(20-22-6-3-2-4-7-22)30(39)17-26-25(16-24-18-36-19-29(26)37-24)23-11-9-21(10-12-23)8-5-15-40-32-28(35)14-13-27(34)31(32)33/h2-4,6-7,9-14,16,24,26,29,36-37H,5,8,15,17-20H2,1H3/t24-,26-,29-/m1/s1
InChIKeyUYPJNAOOXOPAPW-PIRIWWGTSA-N
MW566.09 g/mol
LogP5.62
Rot. Bonds10

About N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide

N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide (PubChem CID 11519757) has the molecular formula C32H34ClF2N3O2 and a molecular weight of 566.09 g/mol. Its IUPAC name is N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide
PubChem CID11519757
Molecular FormulaC32H34ClF2N3O2
Molecular Weight566.09 g/mol
Exact Mass565.23
IUPAC NameN-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)=C[C@@H]2CNC[C@H]1N2
InChIInChI=1S/C32H34ClF2N3O2/c1-38(20-22-6-3-2-4-7-22)30(39)17-26-25(16-24-18-36-19-29(26)37-24)23-11-9-21(10-12-23)8-5-15-40-32-28(35)14-13-27(34)31(32)33/h2-4,6-7,9-14,16,24,26,29,36-37H,5,8,15,17-20H2,1H3/t24-,26-,29-/m1/s1
InChIKeyUYPJNAOOXOPAPW-PIRIWWGTSA-N
XLogP5.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.09
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide (CID 11519757) is N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@H]1C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)=C[C@@H]2CNC[C@H]1N2.
What is the InChIKey of N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide?
The InChIKey is UYPJNAOOXOPAPW-PIRIWWGTSA-N. The full InChI is InChI=1S/C32H34ClF2N3O2/c1-38(20-22-6-3-2-4-7-22)30(39)17-26-25(16-24-18-36-19-29(26)37-24)23-11-9-21(10-12-23)8-5-15-40-32-28(35)14-13-27(34)31(32)33/h2-4,6-7,9-14,16,24,26,29,36-37H,5,8,15,17-20H2,1H3/t24-,26-,29-/m1/s1.
What are the key properties of N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide?
N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide has a molecular weight of 566.09 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1R,5S,6R)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-methylacetamide is sourced from PubChem (CID 11519757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).