CID 139092822

C44H46F2N2O5 — CID 139092822

IUPAC—
SMILESCCCCN1C(=O)[C@@]2(c3cc(F)ccc31)[C@@H](OCC)[C@](O)(c1ccc(C)cc1)[C@]1(C(=O)N(CCCC)c3ccc(F)cc31)[C@@H]2C(=O)c1ccc(C)cc1
InChIInChI=1S/C44H46F2N2O5/c1-6-9-23-47-35-21-19-31(45)25-33(35)42(40(47)50)38(37(49)29-15-11-27(4)12-16-29)43(44(52,39(42)53-8-3)30-17-13-28(5)14-18-30)34-26-32(46)20-22-36(34)48(41(43)51)24-10-7-2/h11-22,25-26,38-39,52H,6-10,23-24H2,1-5H3/t38-,39-,42-,43+,44-/m1/s1
InChIKeyRWLJOABXSARJLG-XZXVXARMSA-N
MW720.86 g/mol
LogP7.86
Rot. Bonds11

About CID 139092822

CID 139092822 (PubChem CID 139092822) has the molecular formula C44H46F2N2O5 and a molecular weight of 720.86 g/mol.

Molecular Properties

Compound NameCID 139092822
PubChem CID139092822
Molecular FormulaC44H46F2N2O5
Molecular Weight720.86 g/mol
Exact Mass720.34
IUPAC Name—
SMILESCCCCN1C(=O)[C@@]2(c3cc(F)ccc31)[C@@H](OCC)[C@](O)(c1ccc(C)cc1)[C@]1(C(=O)N(CCCC)c3ccc(F)cc31)[C@@H]2C(=O)c1ccc(C)cc1
InChIInChI=1S/C44H46F2N2O5/c1-6-9-23-47-35-21-19-31(45)25-33(35)42(40(47)50)38(37(49)29-15-11-27(4)12-16-29)43(44(52,39(42)53-8-3)30-17-13-28(5)14-18-30)34-26-32(46)20-22-36(34)48(41(43)51)24-10-7-2/h11-22,25-26,38-39,52H,6-10,23-24H2,1-5H3/t38-,39-,42-,43+,44-/m1/s1
InChIKeyRWLJOABXSARJLG-XZXVXARMSA-N
XLogP7.86
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 139092822 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 139092822?
The IUPAC name of CID 139092822 (CID 139092822) is not available.
What is the SMILES notation for CID 139092822?
The canonical SMILES for CID 139092822 is CCCCN1C(=O)[C@@]2(c3cc(F)ccc31)[C@@H](OCC)[C@](O)(c1ccc(C)cc1)[C@]1(C(=O)N(CCCC)c3ccc(F)cc31)[C@@H]2C(=O)c1ccc(C)cc1.
What is the InChIKey of CID 139092822?
The InChIKey is RWLJOABXSARJLG-XZXVXARMSA-N. The full InChI is InChI=1S/C44H46F2N2O5/c1-6-9-23-47-35-21-19-31(45)25-33(35)42(40(47)50)38(37(49)29-15-11-27(4)12-16-29)43(44(52,39(42)53-8-3)30-17-13-28(5)14-18-30)34-26-32(46)20-22-36(34)48(41(43)51)24-10-7-2/h11-22,25-26,38-39,52H,6-10,23-24H2,1-5H3/t38-,39-,42-,43+,44-/m1/s1.
What are the key properties of CID 139092822?
CID 139092822 has a molecular weight of 720.86 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139092822 is sourced from PubChem (CID 139092822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).