2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

C17H10F3IN2O — CID 5331122

IUPAC2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1
InChIInChI=1S/C17H10F3IN2O/c18-17(19,20)8-1-3-13-10(5-8)11-7-15(24)22-14-4-2-9(21)6-12(14)16(11)23-13/h1-6,23H,7H2,(H,22,24)
InChIKeyBHZJERIYLOTNFQ-UHFFFAOYSA-N
MW442.18 g/mol
LogP4.95
Rot. Bonds

About 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (PubChem CID 5331122) has the molecular formula C17H10F3IN2O and a molecular weight of 442.18 g/mol. Its IUPAC name is 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
PubChem CID5331122
Molecular FormulaC17H10F3IN2O
Molecular Weight442.18 g/mol
Exact Mass441.98
IUPAC Name2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1
InChIInChI=1S/C17H10F3IN2O/c18-17(19,20)8-1-3-13-10(5-8)11-7-15(24)22-14-4-2-9(21)6-12(14)16(11)23-13/h1-6,23H,7H2,(H,22,24)
InChIKeyBHZJERIYLOTNFQ-UHFFFAOYSA-N
XLogP4.95
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (CID 5331122) is 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1.
What is the InChIKey of 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The InChIKey is BHZJERIYLOTNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3IN2O/c18-17(19,20)8-1-3-13-10(5-8)11-7-15(24)22-14-4-2-9(21)6-12(14)16(11)23-13/h1-6,23H,7H2,(H,22,24).
What are the key properties of 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one has a molecular weight of 442.18 g/mol, XLogP of 4.95, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 5331122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).