CID 169253061

C23H23FIN4O3- — CID 169253061

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]CC(C)COc1cnccc1-2
InChIInChI=1S/C23H23FIN4O3/c1-12-8-25-15-9-27-23(30)18-20(15)29-19(13-6-7-26-10-17(13)32-11-12)21(18)28-16-5-3-4-14(24)22(16)31-2/h3-7,10,12,15,28-29H,8-9,11H2,1-2H3,(H,27,30)/q-1
InChIKeyMVVPLTXJOJOKBL-UHFFFAOYSA-N
MW549.36 g/mol
LogP0.87
Rot. Bonds3

About CID 169253061

CID 169253061 (PubChem CID 169253061) has the molecular formula C23H23FIN4O3- and a molecular weight of 549.36 g/mol.

Molecular Properties

Compound NameCID 169253061
PubChem CID169253061
Molecular FormulaC23H23FIN4O3-
Molecular Weight549.36 g/mol
Exact Mass549.08
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]CC(C)COc1cnccc1-2
InChIInChI=1S/C23H23FIN4O3/c1-12-8-25-15-9-27-23(30)18-20(15)29-19(13-6-7-26-10-17(13)32-11-12)21(18)28-16-5-3-4-14(24)22(16)31-2/h3-7,10,12,15,28-29H,8-9,11H2,1-2H3,(H,27,30)/q-1
InChIKeyMVVPLTXJOJOKBL-UHFFFAOYSA-N
XLogP0.87
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.36
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 169252494
CID 169252494
CID 169253169
CID 169253169
CID 169252584
CID 169252584
CID 169253162
CID 169253162
CID 169253259
CID 169253259
CID 169252780
CID 169252780
CID 169252962
CID 169252962
CID 169253261
CID 169253261
CID 169252920
CID 169252920
CID 169252730
CID 169252730
(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
CID 169252741
23-(3-fluoro-2-methoxyanilino)-8,13-dioxa-5,18,22-triazatetracyclo[18.2.1.02,7.016,21]tricosa-1(23),2(7),3,5,20-pentaen-19-one
CID 169253096

Frequently Asked Questions

What is the IUPAC name of CID 169253061?
The IUPAC name of CID 169253061 (CID 169253061) is not available.
What is the SMILES notation for CID 169253061?
The canonical SMILES for CID 169253061 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]CC(C)COc1cnccc1-2.
What is the InChIKey of CID 169253061?
The InChIKey is MVVPLTXJOJOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FIN4O3/c1-12-8-25-15-9-27-23(30)18-20(15)29-19(13-6-7-26-10-17(13)32-11-12)21(18)28-16-5-3-4-14(24)22(16)31-2/h3-7,10,12,15,28-29H,8-9,11H2,1-2H3,(H,27,30)/q-1.
What are the key properties of CID 169253061?
CID 169253061 has a molecular weight of 549.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169253061 is sourced from PubChem (CID 169253061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).