CID 58197177

C22H22BrN3O — CID 58197177

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C22H22BrN3O/c1-26-19(27)22(25-20(26)24)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H2,24,25)
InChIKeyHJLLROHCPQJCME-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.55
Rot. Bonds

About CID 58197177

CID 58197177 (PubChem CID 58197177) has the molecular formula C22H22BrN3O and a molecular weight of 424.34 g/mol.

Molecular Properties

Compound NameCID 58197177
PubChem CID58197177
Molecular FormulaC22H22BrN3O
Molecular Weight424.34 g/mol
Exact Mass423.09
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C22H22BrN3O/c1-26-19(27)22(25-20(26)24)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H2,24,25)
InChIKeyHJLLROHCPQJCME-UHFFFAOYSA-N
XLogP3.55
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58197177?
The IUPAC name of CID 58197177 (CID 58197177) is not available.
What is the SMILES notation for CID 58197177?
The canonical SMILES for CID 58197177 is CN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197177?
The InChIKey is HJLLROHCPQJCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O/c1-26-19(27)22(25-20(26)24)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H2,24,25).
What are the key properties of CID 58197177?
CID 58197177 has a molecular weight of 424.34 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197177 is sourced from PubChem (CID 58197177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).