US8975415, RP13a

C17H21BrN2O3 — CID 90056180

IUPAC—
SMILESCC(C)CC1Oc2ccc(Br)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C17H21BrN2O3/c1-10(2)5-14-16(7-21-8-16)17(9-22-15(19)20-17)12-6-11(18)3-4-13(12)23-14/h3-4,6,10,14H,5,7-9H2,1-2H3,(H2,19,20)
InChIKeyIPOLRKPSCVSOEO-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.81
Rot. Bonds2

About US8975415, RP13a

US8975415, RP13a (PubChem CID 90056180) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol.

Molecular Properties

Compound NameUS8975415, RP13a
PubChem CID90056180
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name—
SMILESCC(C)CC1Oc2ccc(Br)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C17H21BrN2O3/c1-10(2)5-14-16(7-21-8-16)17(9-22-15(19)20-17)12-6-11(18)3-4-13(12)23-14/h3-4,6,10,14H,5,7-9H2,1-2H3,(H2,19,20)
InChIKeyIPOLRKPSCVSOEO-UHFFFAOYSA-N
XLogP2.81
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of US8975415, RP13a?
The IUPAC name of US8975415, RP13a (CID 90056180) is not available.
What is the SMILES notation for US8975415, RP13a?
The canonical SMILES for US8975415, RP13a is CC(C)CC1Oc2ccc(Br)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of US8975415, RP13a?
The InChIKey is IPOLRKPSCVSOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-10(2)5-14-16(7-21-8-16)17(9-22-15(19)20-17)12-6-11(18)3-4-13(12)23-14/h3-4,6,10,14H,5,7-9H2,1-2H3,(H2,19,20).
What are the key properties of US8975415, RP13a?
US8975415, RP13a has a molecular weight of 381.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US8975415, RP13a is sourced from PubChem (CID 90056180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).