CID 102361991

C22H19ClN4O3 — CID 102361991

IUPAC—
SMILESO=C1NC(=O)[C@@]2(N1)C(c1cccc(Cl)c1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C22H19ClN4O3/c23-13-6-3-5-12(11-13)17-16-9-4-10-27(16)22(21(17)18(28)25-20(30)26-21)14-7-1-2-8-15(14)24-19(22)29/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,29)(H2,25,26,28,30)/t16-,17?,21+,22-/m1/s1
InChIKeyRDQJAFWQOSWMIC-UFUXANJMSA-N
MW422.87 g/mol
LogP2.33
Rot. Bonds1

About CID 102361991

CID 102361991 (PubChem CID 102361991) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol.

Molecular Properties

Compound NameCID 102361991
PubChem CID102361991
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name—
SMILESO=C1NC(=O)[C@@]2(N1)C(c1cccc(Cl)c1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C22H19ClN4O3/c23-13-6-3-5-12(11-13)17-16-9-4-10-27(16)22(21(17)18(28)25-20(30)26-21)14-7-1-2-8-15(14)24-19(22)29/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,29)(H2,25,26,28,30)/t16-,17?,21+,22-/m1/s1
InChIKeyRDQJAFWQOSWMIC-UFUXANJMSA-N
XLogP2.33
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 102361991?
The IUPAC name of CID 102361991 (CID 102361991) is not available.
What is the SMILES notation for CID 102361991?
The canonical SMILES for CID 102361991 is O=C1NC(=O)[C@@]2(N1)C(c1cccc(Cl)c1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 102361991?
The InChIKey is RDQJAFWQOSWMIC-UFUXANJMSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c23-13-6-3-5-12(11-13)17-16-9-4-10-27(16)22(21(17)18(28)25-20(30)26-21)14-7-1-2-8-15(14)24-19(22)29/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,29)(H2,25,26,28,30)/t16-,17?,21+,22-/m1/s1.
What are the key properties of CID 102361991?
CID 102361991 has a molecular weight of 422.87 g/mol, XLogP of 2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102361991 is sourced from PubChem (CID 102361991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).