CID 140816809

C20H27BrN2O2 — CID 140816809

IUPAC—
SMILES[2H]C1([2H])OC(N)=N[C@]12c1cc(Br)ccc1C[C@]21C[C@H](CC)[C@@H](OC)[C@H](C)C1
InChIInChI=1S/C20H27BrN2O2/c1-4-13-9-19(8-12(2)17(13)24-3)10-14-5-6-15(21)7-16(14)20(19)11-25-18(22)23-20/h5-7,12-13,17H,4,8-11H2,1-3H3,(H2,22,23)/t12-,13+,17+,19+,20+/m1/s1/i11D2
InChIKeyJEHWWTZAVVUVMR-TWWLJJJCSA-N
MW409.36 g/mol
LogP4.00
Rot. Bonds2

About CID 140816809

CID 140816809 (PubChem CID 140816809) has the molecular formula C20H27BrN2O2 and a molecular weight of 409.36 g/mol.

Molecular Properties

Compound NameCID 140816809
PubChem CID140816809
Molecular FormulaC20H27BrN2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name—
SMILES[2H]C1([2H])OC(N)=N[C@]12c1cc(Br)ccc1C[C@]21C[C@H](CC)[C@@H](OC)[C@H](C)C1
InChIInChI=1S/C20H27BrN2O2/c1-4-13-9-19(8-12(2)17(13)24-3)10-14-5-6-15(21)7-16(14)20(19)11-25-18(22)23-20/h5-7,12-13,17H,4,8-11H2,1-3H3,(H2,22,23)/t12-,13+,17+,19+,20+/m1/s1/i11D2
InChIKeyJEHWWTZAVVUVMR-TWWLJJJCSA-N
XLogP4.00
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze CID 140816809 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 140816809?
The IUPAC name of CID 140816809 (CID 140816809) is not available.
What is the SMILES notation for CID 140816809?
The canonical SMILES for CID 140816809 is [2H]C1([2H])OC(N)=N[C@]12c1cc(Br)ccc1C[C@]21C[C@H](CC)[C@@H](OC)[C@H](C)C1.
What is the InChIKey of CID 140816809?
The InChIKey is JEHWWTZAVVUVMR-TWWLJJJCSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-4-13-9-19(8-12(2)17(13)24-3)10-14-5-6-15(21)7-16(14)20(19)11-25-18(22)23-20/h5-7,12-13,17H,4,8-11H2,1-3H3,(H2,22,23)/t12-,13+,17+,19+,20+/m1/s1/i11D2.
What are the key properties of CID 140816809?
CID 140816809 has a molecular weight of 409.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140816809 is sourced from PubChem (CID 140816809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).