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

C28H34F2N2O7 — CID 10166054

IUPAC(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(CCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H34F2N2O7/c1-35-21-11-8-17(13-22(21)36-2)7-6-12-31-16-19-9-10-20(26(31)33)32(19)27(34)28(29,30)18-14-23(37-3)25(39-5)24(15-18)38-4/h8,11,13-15,19-20H,6-7,9-10,12,16H2,1-5H3/t19-,20+/m1/s1
InChIKeyGCYTWSYQBFSEJD-UXHICEINSA-N
MW548.58 g/mol
LogP3.66
Rot. Bonds11

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

(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 10166054) has the molecular formula C28H34F2N2O7 and a molecular weight of 548.58 g/mol. Its IUPAC name is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-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-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID10166054
Molecular FormulaC28H34F2N2O7
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC Name(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(CCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H34F2N2O7/c1-35-21-11-8-17(13-22(21)36-2)7-6-12-31-16-19-9-10-20(26(31)33)32(19)27(34)28(29,30)18-14-23(37-3)25(39-5)24(15-18)38-4/h8,11,13-15,19-20H,6-7,9-10,12,16H2,1-5H3/t19-,20+/m1/s1
InChIKeyGCYTWSYQBFSEJD-UXHICEINSA-N
XLogP3.66
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-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-[3-(3,4-dimethoxyphenyl)propyl]-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-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one (CID 10166054) is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-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-[3-(3,4-dimethoxyphenyl)propyl]-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-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one is COc1ccc(CCCN2C[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-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is GCYTWSYQBFSEJD-UXHICEINSA-N. The full InChI is InChI=1S/C28H34F2N2O7/c1-35-21-11-8-17(13-22(21)36-2)7-6-12-31-16-19-9-10-20(26(31)33)32(19)27(34)28(29,30)18-14-23(37-3)25(39-5)24(15-18)38-4/h8,11,13-15,19-20H,6-7,9-10,12,16H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 548.58 g/mol, XLogP of 3.66, 11 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-[3-(3,4-dimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10166054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).