CID 163509323

C18H18FIN5O- — CID 163509323

IUPAC—
SMILESCCCn1c(=O)c(C2=C(F)C=NCC#C2)cc2c(C)nc(NC[IH-])nc21
InChIInChI=1S/C18H17FIN5O/c1-3-7-25-16-13(11(2)23-18(24-16)22-10-20)8-14(17(25)26)12-5-4-6-21-9-15(12)19/h8-9H,3,6-7,10H2,1-2H3,(H,22,23,24)/q-1
InChIKeyWJYOITNQQZNKSB-UHFFFAOYSA-N
MW466.28 g/mol
LogP-1.07
Rot. Bonds5

About CID 163509323

CID 163509323 (PubChem CID 163509323) has the molecular formula C18H18FIN5O- and a molecular weight of 466.28 g/mol.

Molecular Properties

Compound NameCID 163509323
PubChem CID163509323
Molecular FormulaC18H18FIN5O-
Molecular Weight466.28 g/mol
Exact Mass466.05
IUPAC Name—
SMILESCCCn1c(=O)c(C2=C(F)C=NCC#C2)cc2c(C)nc(NC[IH-])nc21
InChIInChI=1S/C18H17FIN5O/c1-3-7-25-16-13(11(2)23-18(24-16)22-10-20)8-14(17(25)26)12-5-4-6-21-9-15(12)19/h8-9H,3,6-7,10H2,1-2H3,(H,22,23,24)/q-1
InChIKeyWJYOITNQQZNKSB-UHFFFAOYSA-N
XLogP-1.07
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163509323?
The IUPAC name of CID 163509323 (CID 163509323) is not available.
What is the SMILES notation for CID 163509323?
The canonical SMILES for CID 163509323 is CCCn1c(=O)c(C2=C(F)C=NCC#C2)cc2c(C)nc(NC[IH-])nc21.
What is the InChIKey of CID 163509323?
The InChIKey is WJYOITNQQZNKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FIN5O/c1-3-7-25-16-13(11(2)23-18(24-16)22-10-20)8-14(17(25)26)12-5-4-6-21-9-15(12)19/h8-9H,3,6-7,10H2,1-2H3,(H,22,23,24)/q-1.
What are the key properties of CID 163509323?
CID 163509323 has a molecular weight of 466.28 g/mol, XLogP of -1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163509323 is sourced from PubChem (CID 163509323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).