CID 58197054

C21H22BrN3O — CID 58197054

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C21H22BrN3O/c1-25-19(23)24-21(26-25)18-12-17(22)7-6-16(18)13-20(21)10-8-14-4-2-3-5-15(14)9-11-20/h2-7,12H,8-11,13H2,1H3,(H2,23,24)
InChIKeyRZSSUBGVLTWUMX-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.92
Rot. Bonds

About CID 58197054

CID 58197054 (PubChem CID 58197054) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol.

Molecular Properties

Compound NameCID 58197054
PubChem CID58197054
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C21H22BrN3O/c1-25-19(23)24-21(26-25)18-12-17(22)7-6-16(18)13-20(21)10-8-14-4-2-3-5-15(14)9-11-20/h2-7,12H,8-11,13H2,1H3,(H2,23,24)
InChIKeyRZSSUBGVLTWUMX-UHFFFAOYSA-N
XLogP3.92
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197054?
The IUPAC name of CID 58197054 (CID 58197054) is not available.
What is the SMILES notation for CID 58197054?
The canonical SMILES for CID 58197054 is CN1OC2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197054?
The InChIKey is RZSSUBGVLTWUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-25-19(23)24-21(26-25)18-12-17(22)7-6-16(18)13-20(21)10-8-14-4-2-3-5-15(14)9-11-20/h2-7,12H,8-11,13H2,1H3,(H2,23,24).
What are the key properties of CID 58197054?
CID 58197054 has a molecular weight of 412.33 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197054 is sourced from PubChem (CID 58197054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).