CID 147276574

C18H18F2IN2O- — CID 147276574

IUPAC—
SMILESCC1(C)[C@H]2C[I-]C[C@]1(C)c1nnc(Oc3c(F)cccc3F)cc12
InChIInChI=1S/C18H18F2IN2O/c1-17(2)11-8-21-9-18(17,3)16-10(11)7-14(22-23-16)24-15-12(19)5-4-6-13(15)20/h4-7,11H,8-9H2,1-3H3/q-1/t11-,18+/m0/s1
InChIKeyHWCSQYUNTMTSRQ-BBATYDOGSA-N
MW443.26 g/mol
LogP1.03
Rot. Bonds2

About CID 147276574

CID 147276574 (PubChem CID 147276574) has the molecular formula C18H18F2IN2O- and a molecular weight of 443.26 g/mol.

Molecular Properties

Compound NameCID 147276574
PubChem CID147276574
Molecular FormulaC18H18F2IN2O-
Molecular Weight443.26 g/mol
Exact Mass443.04
IUPAC Name—
SMILESCC1(C)[C@H]2C[I-]C[C@]1(C)c1nnc(Oc3c(F)cccc3F)cc12
InChIInChI=1S/C18H18F2IN2O/c1-17(2)11-8-21-9-18(17,3)16-10(11)7-14(22-23-16)24-15-12(19)5-4-6-13(15)20/h4-7,11H,8-9H2,1-3H3/q-1/t11-,18+/m0/s1
InChIKeyHWCSQYUNTMTSRQ-BBATYDOGSA-N
XLogP1.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 163543078
CID 163543078
2-[(1R,8R)-5-(2,6-difluorophenoxy)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-5-methyl-1,3,4-oxadiazole
CID 118071410
CID 163590190
CID 163590190
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
CID 142341467
CID 142341467
(8R)-5-(2,6-difluorophenyl)-1-(5-fluoro-3-pyridinyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297867
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
CID 148672028
CID 148672028
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490

Frequently Asked Questions

What is the IUPAC name of CID 147276574?
The IUPAC name of CID 147276574 (CID 147276574) is not available.
What is the SMILES notation for CID 147276574?
The canonical SMILES for CID 147276574 is CC1(C)[C@H]2C[I-]C[C@]1(C)c1nnc(Oc3c(F)cccc3F)cc12.
What is the InChIKey of CID 147276574?
The InChIKey is HWCSQYUNTMTSRQ-BBATYDOGSA-N. The full InChI is InChI=1S/C18H18F2IN2O/c1-17(2)11-8-21-9-18(17,3)16-10(11)7-14(22-23-16)24-15-12(19)5-4-6-13(15)20/h4-7,11H,8-9H2,1-3H3/q-1/t11-,18+/m0/s1.
What are the key properties of CID 147276574?
CID 147276574 has a molecular weight of 443.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147276574 is sourced from PubChem (CID 147276574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).