CID 58424456

C15H17BrFN3O3 — CID 58424456

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(Br)ccc1OC1(CCCOC1)C2F
InChIInChI=1S/C15H17BrFN3O3/c1-20-13(18)19-15(23-20)10-7-9(16)3-4-11(10)22-14(12(15)17)5-2-6-21-8-14/h3-4,7,12H,2,5-6,8H2,1H3,(H2,18,19)
InChIKeySPVRKLIXXCUZTR-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.07
Rot. Bonds

About CID 58424456

CID 58424456 (PubChem CID 58424456) has the molecular formula C15H17BrFN3O3 and a molecular weight of 386.22 g/mol.

Molecular Properties

Compound NameCID 58424456
PubChem CID58424456
Molecular FormulaC15H17BrFN3O3
Molecular Weight386.22 g/mol
Exact Mass385.04
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(Br)ccc1OC1(CCCOC1)C2F
InChIInChI=1S/C15H17BrFN3O3/c1-20-13(18)19-15(23-20)10-7-9(16)3-4-11(10)22-14(12(15)17)5-2-6-21-8-14/h3-4,7,12H,2,5-6,8H2,1H3,(H2,18,19)
InChIKeySPVRKLIXXCUZTR-UHFFFAOYSA-N
XLogP2.07
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58424456?
The IUPAC name of CID 58424456 (CID 58424456) is not available.
What is the SMILES notation for CID 58424456?
The canonical SMILES for CID 58424456 is CN1OC2(N=C1N)c1cc(Br)ccc1OC1(CCCOC1)C2F.
What is the InChIKey of CID 58424456?
The InChIKey is SPVRKLIXXCUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O3/c1-20-13(18)19-15(23-20)10-7-9(16)3-4-11(10)22-14(12(15)17)5-2-6-21-8-14/h3-4,7,12H,2,5-6,8H2,1H3,(H2,18,19).
What are the key properties of CID 58424456?
CID 58424456 has a molecular weight of 386.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424456 is sourced from PubChem (CID 58424456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).