(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one

C29H36F2N2O7 — CID 10209815

IUPAC(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(CCCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H36F2N2O7/c1-36-22-12-9-18(14-23(22)37-2)8-6-7-13-32-17-20-10-11-21(27(32)34)33(20)28(35)29(30,31)19-15-24(38-3)26(40-5)25(16-19)39-4/h9,12,14-16,20-21H,6-8,10-11,13,17H2,1-5H3/t20-,21+/m1/s1
InChIKeyPOSPLRKPXIPADO-RTWAWAEBSA-N
MW562.61 g/mol
LogP4.05
Rot. Bonds12

About (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one

(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 10209815) has the molecular formula C29H36F2N2O7 and a molecular weight of 562.61 g/mol. Its IUPAC name is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID10209815
Molecular FormulaC29H36F2N2O7
Molecular Weight562.61 g/mol
Exact Mass562.25
IUPAC Name(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(CCCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H36F2N2O7/c1-36-22-12-9-18(14-23(22)37-2)8-6-7-13-32-17-20-10-11-21(27(32)34)33(20)28(35)29(30,31)19-15-24(38-3)26(40-5)25(16-19)39-4/h9,12,14-16,20-21H,6-8,10-11,13,17H2,1-5H3/t20-,21+/m1/s1
InChIKeyPOSPLRKPXIPADO-RTWAWAEBSA-N
XLogP4.05
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one (CID 10209815) is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one is COc1ccc(CCCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is POSPLRKPXIPADO-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H36F2N2O7/c1-36-22-12-9-18(14-23(22)37-2)8-6-7-13-32-17-20-10-11-21(27(32)34)33(20)28(35)29(30,31)19-15-24(38-3)26(40-5)25(16-19)39-4/h9,12,14-16,20-21H,6-8,10-11,13,17H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 562.61 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10209815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).