CID 169253162

C27H29FIN4O4- — CID 169253162

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCC/C(C)=C(/C)CCOc1cnccc1-2
InChIInChI=1S/C27H29FIN4O4/c1-15-8-11-36-21-14-30-10-7-17(21)23-25(32-20-6-4-5-18(28)26(20)35-3)22-24(33-23)19(13-31-27(22)34)29-37-12-9-16(15)2/h4-7,10,14,19,32-33H,8-9,11-13H2,1-3H3,(H,31,34)/q-1/b16-15-
InChIKeyWKJNFDZQAWTGDR-NXVVXOECSA-N
MW619.46 g/mol
LogP2.28
Rot. Bonds3

About CID 169253162

CID 169253162 (PubChem CID 169253162) has the molecular formula C27H29FIN4O4- and a molecular weight of 619.46 g/mol.

Molecular Properties

Compound NameCID 169253162
PubChem CID169253162
Molecular FormulaC27H29FIN4O4-
Molecular Weight619.46 g/mol
Exact Mass619.12
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCC/C(C)=C(/C)CCOc1cnccc1-2
InChIInChI=1S/C27H29FIN4O4/c1-15-8-11-36-21-14-30-10-7-17(21)23-25(32-20-6-4-5-18(28)26(20)35-3)22-24(33-23)19(13-31-27(22)34)29-37-12-9-16(15)2/h4-7,10,14,19,32-33H,8-9,11-13H2,1-3H3,(H,31,34)/q-1/b16-15-
InChIKeyWKJNFDZQAWTGDR-NXVVXOECSA-N
XLogP2.28
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.46
LogP ≤ 52.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 169252584
CID 169252584
CID 169252494
CID 169252494
(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
CID 169253169
CID 169253169
CID 169252594
CID 169252594
CID 169253259
CID 169253259
CID 169252780
CID 169252780
CID 169253061
CID 169253061
CID 169253266
CID 169253266
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 169252760
CID 169252760

Frequently Asked Questions

What is the IUPAC name of CID 169253162?
The IUPAC name of CID 169253162 (CID 169253162) is not available.
What is the SMILES notation for CID 169253162?
The canonical SMILES for CID 169253162 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCC/C(C)=C(/C)CCOc1cnccc1-2.
What is the InChIKey of CID 169253162?
The InChIKey is WKJNFDZQAWTGDR-NXVVXOECSA-N. The full InChI is InChI=1S/C27H29FIN4O4/c1-15-8-11-36-21-14-30-10-7-17(21)23-25(32-20-6-4-5-18(28)26(20)35-3)22-24(33-23)19(13-31-27(22)34)29-37-12-9-16(15)2/h4-7,10,14,19,32-33H,8-9,11-13H2,1-3H3,(H,31,34)/q-1/b16-15-.
What are the key properties of CID 169253162?
CID 169253162 has a molecular weight of 619.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169253162 is sourced from PubChem (CID 169253162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).