CID 169252730

C23H22FIN5O3- — CID 169252730

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]N1CC[C@@H](C1)Oc1cnccc1-2
InChIInChI=1S/C23H22FIN5O3/c1-32-22-14(24)3-2-4-16(22)28-21-18-20-15(9-27-23(18)31)25-30-8-6-12(11-30)33-17-10-26-7-5-13(17)19(21)29-20/h2-5,7,10,12,15,28-29H,6,8-9,11H2,1H3,(H,27,31)/q-1/t12-,15+/m0/s1
InChIKeyPCRJMGISAQFCAQ-SWLSCSKDSA-N
MW562.36 g/mol
LogP0.22
Rot. Bonds3

About CID 169252730

CID 169252730 (PubChem CID 169252730) has the molecular formula C23H22FIN5O3- and a molecular weight of 562.36 g/mol.

Molecular Properties

Compound NameCID 169252730
PubChem CID169252730
Molecular FormulaC23H22FIN5O3-
Molecular Weight562.36 g/mol
Exact Mass562.08
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]N1CC[C@@H](C1)Oc1cnccc1-2
InChIInChI=1S/C23H22FIN5O3/c1-32-22-14(24)3-2-4-16(22)28-21-18-20-15(9-27-23(18)31)25-30-8-6-12(11-30)33-17-10-26-7-5-13(17)19(21)29-20/h2-5,7,10,12,15,28-29H,6,8-9,11H2,1H3,(H,27,31)/q-1/t12-,15+/m0/s1
InChIKeyPCRJMGISAQFCAQ-SWLSCSKDSA-N
XLogP0.22
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.36
LogP ≤ 50.22
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': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

CID 169252780
CID 169252780
CID 169253259
CID 169253259
CID 169252494
CID 169252494
CID 169253061
CID 169253061
CID 169252584
CID 169252584
CID 169253162
CID 169253162
CID 169253169
CID 169253169
CID 169252760
CID 169252760
CID 169253074
CID 169253074
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
(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 169252730?
The IUPAC name of CID 169252730 (CID 169252730) is not available.
What is the SMILES notation for CID 169252730?
The canonical SMILES for CID 169252730 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]N1CC[C@@H](C1)Oc1cnccc1-2.
What is the InChIKey of CID 169252730?
The InChIKey is PCRJMGISAQFCAQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C23H22FIN5O3/c1-32-22-14(24)3-2-4-16(22)28-21-18-20-15(9-27-23(18)31)25-30-8-6-12(11-30)33-17-10-26-7-5-13(17)19(21)29-20/h2-5,7,10,12,15,28-29H,6,8-9,11H2,1H3,(H,27,31)/q-1/t12-,15+/m0/s1.
What are the key properties of CID 169252730?
CID 169252730 has a molecular weight of 562.36 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252730 is sourced from PubChem (CID 169252730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).