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

C26H30F2N2O5 — CID 10277969

IUPAC(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1cc(C(F)(F)C(=O)N2[C@@H]3CC[C@H]2C(=O)N(CCCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C26H30F2N2O5/c1-33-21-14-18(15-22(34-2)23(21)35-3)26(27,28)25(32)30-19-11-12-20(30)24(31)29(16-19)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,14-15,19-20H,7,10-13,16H2,1-3H3/t19-,20+/m1/s1
InChIKeyXGENOMQWZULHPW-UXHICEINSA-N
MW488.53 g/mol
LogP3.64
Rot. Bonds9

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

(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 10277969) has the molecular formula C26H30F2N2O5 and a molecular weight of 488.53 g/mol. Its IUPAC name is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-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-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID10277969
Molecular FormulaC26H30F2N2O5
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1cc(C(F)(F)C(=O)N2[C@@H]3CC[C@H]2C(=O)N(CCCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C26H30F2N2O5/c1-33-21-14-18(15-22(34-2)23(21)35-3)26(27,28)25(32)30-19-11-12-20(30)24(31)29(16-19)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,14-15,19-20H,7,10-13,16H2,1-3H3/t19-,20+/m1/s1
InChIKeyXGENOMQWZULHPW-UXHICEINSA-N
XLogP3.64
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one (CID 10277969) is (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one is COc1cc(C(F)(F)C(=O)N2[C@@H]3CC[C@H]2C(=O)N(CCCc2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is XGENOMQWZULHPW-UXHICEINSA-N. The full InChI is InChI=1S/C26H30F2N2O5/c1-33-21-14-18(15-22(34-2)23(21)35-3)26(27,28)25(32)30-19-11-12-20(30)24(31)29(16-19)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,14-15,19-20H,7,10-13,16H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one?
(1S,5R)-8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 488.53 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10277969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).