CID 102361984

C22H18BrFN4O3 — CID 102361984

IUPAC—
SMILESO=C1NC(=O)[C@@]2(N1)C(c1ccc(Br)cc1)[C@H]1CCCN1[C@]21C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C22H18BrFN4O3/c23-12-5-3-11(4-6-12)17-16-2-1-9-28(16)22(21(17)18(29)26-20(31)27-21)14-10-13(24)7-8-15(14)25-19(22)30/h3-8,10,16-17H,1-2,9H2,(H,25,30)(H2,26,27,29,31)/t16-,17?,21+,22-/m1/s1
InChIKeyYQALZXKXGWFDBE-UFUXANJMSA-N
MW485.31 g/mol
LogP2.58
Rot. Bonds1

About CID 102361984

CID 102361984 (PubChem CID 102361984) has the molecular formula C22H18BrFN4O3 and a molecular weight of 485.31 g/mol.

Molecular Properties

Compound NameCID 102361984
PubChem CID102361984
Molecular FormulaC22H18BrFN4O3
Molecular Weight485.31 g/mol
Exact Mass484.05
IUPAC Name—
SMILESO=C1NC(=O)[C@@]2(N1)C(c1ccc(Br)cc1)[C@H]1CCCN1[C@]21C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C22H18BrFN4O3/c23-12-5-3-11(4-6-12)17-16-2-1-9-28(16)22(21(17)18(29)26-20(31)27-21)14-10-13(24)7-8-15(14)25-19(22)30/h3-8,10,16-17H,1-2,9H2,(H,25,30)(H2,26,27,29,31)/t16-,17?,21+,22-/m1/s1
InChIKeyYQALZXKXGWFDBE-UFUXANJMSA-N
XLogP2.58
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 102361984?
The IUPAC name of CID 102361984 (CID 102361984) is not available.
What is the SMILES notation for CID 102361984?
The canonical SMILES for CID 102361984 is O=C1NC(=O)[C@@]2(N1)C(c1ccc(Br)cc1)[C@H]1CCCN1[C@]21C(=O)Nc2ccc(F)cc21.
What is the InChIKey of CID 102361984?
The InChIKey is YQALZXKXGWFDBE-UFUXANJMSA-N. The full InChI is InChI=1S/C22H18BrFN4O3/c23-12-5-3-11(4-6-12)17-16-2-1-9-28(16)22(21(17)18(29)26-20(31)27-21)14-10-13(24)7-8-15(14)25-19(22)30/h3-8,10,16-17H,1-2,9H2,(H,25,30)(H2,26,27,29,31)/t16-,17?,21+,22-/m1/s1.
What are the key properties of CID 102361984?
CID 102361984 has a molecular weight of 485.31 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102361984 is sourced from PubChem (CID 102361984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).