2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one

C21H22FIN4O5S — CID 68977976

IUPAC2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N3CC(O)(C[N+](=O)[O-])C3)c2C1
InChIInChI=1S/C21H22FIN4O5S/c1-20(2)6-12-15(19(29)26-8-21(30,9-26)10-27(31)32)18(33-16(12)17(28)24-7-20)25-14-4-3-11(23)5-13(14)22/h3-5,25,30H,6-10H2,1-2H3,(H,24,28)
InChIKeyGOQBNAWHLMOMKF-UHFFFAOYSA-N
MW588.40 g/mol
LogP3.01
Rot. Bonds5

About 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one

2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one (PubChem CID 68977976) has the molecular formula C21H22FIN4O5S and a molecular weight of 588.40 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one
PubChem CID68977976
Molecular FormulaC21H22FIN4O5S
Molecular Weight588.40 g/mol
Exact Mass588.03
IUPAC Name2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N3CC(O)(C[N+](=O)[O-])C3)c2C1
InChIInChI=1S/C21H22FIN4O5S/c1-20(2)6-12-15(19(29)26-8-21(30,9-26)10-27(31)32)18(33-16(12)17(28)24-7-20)25-14-4-3-11(23)5-13(14)22/h3-5,25,30H,6-10H2,1-2H3,(H,24,28)
InChIKeyGOQBNAWHLMOMKF-UHFFFAOYSA-N
XLogP3.01
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one (CID 68977976) is 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N3CC(O)(C[N+](=O)[O-])C3)c2C1.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one?
The InChIKey is GOQBNAWHLMOMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN4O5S/c1-20(2)6-12-15(19(29)26-8-21(30,9-26)10-27(31)32)18(33-16(12)17(28)24-7-20)25-14-4-3-11(23)5-13(14)22/h3-5,25,30H,6-10H2,1-2H3,(H,24,28).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one?
2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one has a molecular weight of 588.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-3-[3-hydroxy-3-(nitromethyl)azetidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one is sourced from PubChem (CID 68977976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).