CID 90056183

C17H19BrN2O3 — CID 90056183

IUPAC—
SMILESNC1=NC2(CO1)c1cc(Br)ccc1OC1(CCCC1)C21COC1
InChIInChI=1S/C17H19BrN2O3/c18-11-3-4-13-12(7-11)17(10-22-14(19)20-17)15(8-21-9-15)16(23-13)5-1-2-6-16/h3-4,7H,1-2,5-6,8-10H2,(H2,19,20)
InChIKeyDTJVAANWMRFEEX-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.71
Rot. Bonds

About CID 90056183

CID 90056183 (PubChem CID 90056183) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol.

Molecular Properties

Compound NameCID 90056183
PubChem CID90056183
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(Br)ccc1OC1(CCCC1)C21COC1
InChIInChI=1S/C17H19BrN2O3/c18-11-3-4-13-12(7-11)17(10-22-14(19)20-17)15(8-21-9-15)16(23-13)5-1-2-6-16/h3-4,7H,1-2,5-6,8-10H2,(H2,19,20)
InChIKeyDTJVAANWMRFEEX-UHFFFAOYSA-N
XLogP2.71
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 90056183?
The IUPAC name of CID 90056183 (CID 90056183) is not available.
What is the SMILES notation for CID 90056183?
The canonical SMILES for CID 90056183 is NC1=NC2(CO1)c1cc(Br)ccc1OC1(CCCC1)C21COC1.
What is the InChIKey of CID 90056183?
The InChIKey is DTJVAANWMRFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c18-11-3-4-13-12(7-11)17(10-22-14(19)20-17)15(8-21-9-15)16(23-13)5-1-2-6-16/h3-4,7H,1-2,5-6,8-10H2,(H2,19,20).
What are the key properties of CID 90056183?
CID 90056183 has a molecular weight of 379.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056183 is sourced from PubChem (CID 90056183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).