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

C29H36F2N2O8 — CID 10303636

IUPAC(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1cc(CCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O8/c1-36-21-12-17(13-22(37-2)25(21)40-5)8-7-11-32-16-19-9-10-20(27(32)34)33(19)28(35)29(30,31)18-14-23(38-3)26(41-6)24(15-18)39-4/h12-15,19-20H,7-11,16H2,1-6H3/t19-,20+/m1/s1
InChIKeyPGLFWBZFANRXNT-UXHICEINSA-N
MW578.61 g/mol
LogP3.66
Rot. Bonds12

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

(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 10303636) has the molecular formula C29H36F2N2O8 and a molecular weight of 578.61 g/mol. Its IUPAC name is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID10303636
Molecular FormulaC29H36F2N2O8
Molecular Weight578.61 g/mol
Exact Mass578.24
IUPAC Name(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1cc(CCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O8/c1-36-21-12-17(13-22(37-2)25(21)40-5)8-7-11-32-16-19-9-10-20(27(32)34)33(19)28(35)29(30,31)18-14-23(38-3)26(41-6)24(15-18)39-4/h12-15,19-20H,7-11,16H2,1-6H3/t19-,20+/m1/s1
InChIKeyPGLFWBZFANRXNT-UXHICEINSA-N
XLogP3.66
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one (CID 10303636) is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one is COc1cc(CCCN2C[C@H]3CC[C@@H](C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is PGLFWBZFANRXNT-UXHICEINSA-N. The full InChI is InChI=1S/C29H36F2N2O8/c1-36-21-12-17(13-22(37-2)25(21)40-5)8-7-11-32-16-19-9-10-20(27(32)34)33(19)28(35)29(30,31)18-14-23(38-3)26(41-6)24(15-18)39-4/h12-15,19-20H,7-11,16H2,1-6H3/t19-,20+/m1/s1.
What are the key properties of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 578.61 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10303636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).