CID 169252780

C23H24FIN5O3- — CID 169252780

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]N(C)CCCOc1cnccc1-2
InChIInChI=1S/C23H24FIN5O3/c1-30-9-4-10-33-17-12-26-8-7-13(17)19-21(28-16-6-3-5-14(24)22(16)32-2)18-20(29-19)15(25-30)11-27-23(18)31/h3,5-8,12,15,28-29H,4,9-11H2,1-2H3,(H,27,31)/q-1/t15-/m1/s1
InChIKeyRMIHHUKOSAHUKC-OAHLLOKOSA-N
MW564.38 g/mol
LogP0.47
Rot. Bonds3

About CID 169252780

CID 169252780 (PubChem CID 169252780) has the molecular formula C23H24FIN5O3- and a molecular weight of 564.38 g/mol.

Molecular Properties

Compound NameCID 169252780
PubChem CID169252780
Molecular FormulaC23H24FIN5O3-
Molecular Weight564.38 g/mol
Exact Mass564.09
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]N(C)CCCOc1cnccc1-2
InChIInChI=1S/C23H24FIN5O3/c1-30-9-4-10-33-17-12-26-8-7-13(17)19-21(28-16-6-3-5-14(24)22(16)32-2)18-20(29-19)15(25-30)11-27-23(18)31/h3,5-8,12,15,28-29H,4,9-11H2,1-2H3,(H,27,31)/q-1/t15-/m1/s1
InChIKeyRMIHHUKOSAHUKC-OAHLLOKOSA-N
XLogP0.47
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.38
LogP ≤ 50.47
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 169252584
CID 169252584
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
CID 169253162
CID 169253162
CID 169252494
CID 169252494
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 169252730
CID 169252730
CID 169253169
CID 169253169
CID 169253061
CID 169253061
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
26-(3-fluoro-2-methoxyanilino)-18-oxa-1,6,10,15,21-pentazapentacyclo[19.2.2.18,11.04,9.012,17]hexacosa-8,11(26),12(17),13,15-pentaene-2,7-dione
CID 169252636
CID 169253259
CID 169253259
(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

Frequently Asked Questions

What is the IUPAC name of CID 169252780?
The IUPAC name of CID 169252780 (CID 169252780) is not available.
What is the SMILES notation for CID 169252780?
The canonical SMILES for CID 169252780 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3[I-]N(C)CCCOc1cnccc1-2.
What is the InChIKey of CID 169252780?
The InChIKey is RMIHHUKOSAHUKC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24FIN5O3/c1-30-9-4-10-33-17-12-26-8-7-13(17)19-21(28-16-6-3-5-14(24)22(16)32-2)18-20(29-19)15(25-30)11-27-23(18)31/h3,5-8,12,15,28-29H,4,9-11H2,1-2H3,(H,27,31)/q-1/t15-/m1/s1.
What are the key properties of CID 169252780?
CID 169252780 has a molecular weight of 564.38 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252780 is sourced from PubChem (CID 169252780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).