8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one

C17H12ClFIN5O3S — CID 59519422

IUPAC8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one
SMILESCc1nnc2c(Cl)c3c(cn12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C17H12ClFIN5O3S/c1-8-21-22-16-14(18)15-13(7-23(8)16)25(29(27,28)10-3-4-10)17(26)24(15)12-5-2-9(20)6-11(12)19/h2,5-7,10H,3-4H2,1H3
InChIKeyBEHFHLIWSGSTMN-UHFFFAOYSA-N
MW547.74 g/mol
LogP2.88
Rot. Bonds3

About 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one

8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one (PubChem CID 59519422) has the molecular formula C17H12ClFIN5O3S and a molecular weight of 547.74 g/mol. Its IUPAC name is 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one.

Molecular Properties

Compound Name8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one
PubChem CID59519422
Molecular FormulaC17H12ClFIN5O3S
Molecular Weight547.74 g/mol
Exact Mass546.94
IUPAC Name8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one
SMILESCc1nnc2c(Cl)c3c(cn12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C17H12ClFIN5O3S/c1-8-21-22-16-14(18)15-13(7-23(8)16)25(29(27,28)10-3-4-10)17(26)24(15)12-5-2-9(20)6-11(12)19/h2,5-7,10H,3-4H2,1H3
InChIKeyBEHFHLIWSGSTMN-UHFFFAOYSA-N
XLogP2.88
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one?
The IUPAC name of 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one (CID 59519422) is 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one.
What is the SMILES notation for 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one?
The canonical SMILES for 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one is Cc1nnc2c(Cl)c3c(cn12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(I)cc1F.
What is the InChIKey of 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one?
The InChIKey is BEHFHLIWSGSTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFIN5O3S/c1-8-21-22-16-14(18)15-13(7-23(8)16)25(29(27,28)10-3-4-10)17(26)24(15)12-5-2-9(20)6-11(12)19/h2,5-7,10H,3-4H2,1H3.
What are the key properties of 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one?
8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one has a molecular weight of 547.74 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-cyclopropylsulfonyl-6-(2-fluoro-4-iodophenyl)-12-methyl-1,4,6,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-one is sourced from PubChem (CID 59519422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).