CID 169252494

C25H27FIN4O4- — CID 169252494

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCCC(C)CCOc1cnccc1-2
InChIInChI=1S/C25H27FIN4O4/c1-14-7-10-34-19-13-28-9-6-15(19)21-23(30-18-5-3-4-16(26)24(18)33-2)20-22(31-21)17(12-29-25(20)32)27-35-11-8-14/h3-6,9,13-14,17,30-31H,7-8,10-12H2,1-2H3,(H,29,32)/q-1
InChIKeyYJYHZOUSHMSHOC-UHFFFAOYSA-N
MW593.42 g/mol
LogP1.58
Rot. Bonds3

About CID 169252494

CID 169252494 (PubChem CID 169252494) has the molecular formula C25H27FIN4O4- and a molecular weight of 593.42 g/mol.

Molecular Properties

Compound NameCID 169252494
PubChem CID169252494
Molecular FormulaC25H27FIN4O4-
Molecular Weight593.42 g/mol
Exact Mass593.11
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCCC(C)CCOc1cnccc1-2
InChIInChI=1S/C25H27FIN4O4/c1-14-7-10-34-19-13-28-9-6-15(19)21-23(30-18-5-3-4-16(26)24(18)33-2)20-22(31-21)17(12-29-25(20)32)27-35-11-8-14/h3-6,9,13-14,17,30-31H,7-8,10-12H2,1-2H3,(H,29,32)/q-1
InChIKeyYJYHZOUSHMSHOC-UHFFFAOYSA-N
XLogP1.58
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 169252584
CID 169252584
CID 169253162
CID 169253162
CID 169253061
CID 169253061
CID 169253259
CID 169253259
CID 169252780
CID 169252780
CID 169253169
CID 169253169
(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
24-(3-fluoro-2-methoxyanilino)-8,14-dioxa-5,19,23-triazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(24),2(7),3,5,21-pentaen-20-one
CID 169253243
CID 169252594
CID 169252594
CID 169252730
CID 169252730
24-(3-fluoro-2-methoxyanilino)-8-oxa-5,13,19,23-tetrazapentacyclo[19.2.1.111,13.02,7.017,22]pentacosa-1(24),2(7),3,5,21-pentaen-20-one
CID 178035306

Frequently Asked Questions

What is the IUPAC name of CID 169252494?
The IUPAC name of CID 169252494 (CID 169252494) is not available.
What is the SMILES notation for CID 169252494?
The canonical SMILES for CID 169252494 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCCC(C)CCOc1cnccc1-2.
What is the InChIKey of CID 169252494?
The InChIKey is YJYHZOUSHMSHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FIN4O4/c1-14-7-10-34-19-13-28-9-6-15(19)21-23(30-18-5-3-4-16(26)24(18)33-2)20-22(31-21)17(12-29-25(20)32)27-35-11-8-14/h3-6,9,13-14,17,30-31H,7-8,10-12H2,1-2H3,(H,29,32)/q-1.
What are the key properties of CID 169252494?
CID 169252494 has a molecular weight of 593.42 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252494 is sourced from PubChem (CID 169252494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).